tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate

C99H108F9N15O12 — CID 164977979

IUPACtert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H](C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/3C33H36F3N5O4/c3*1-21-7-9-26(39-30(42)23-11-12-37-28(18-23)33(34,35)36)20-27(21)24-17-25(38-29(19-24)41-13-15-44-16-14-41)10-8-22(2)40(6)31(43)45-32(3,4)5/h3*7,9,11-12,17-20,22H,13-16H2,1-6H3,(H,39,42)/t2*22-;/m10./s1
InChIKeyFBIHFQBHVAVWCT-UNDSNRBDSA-N
MW1871.03 g/mol
LogP18.50
Rot. Bonds15

About tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate

tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate (PubChem CID 164977979) has the molecular formula C99H108F9N15O12 and a molecular weight of 1871.03 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
PubChem CID164977979
Molecular FormulaC99H108F9N15O12
Molecular Weight1871.03 g/mol
Exact Mass1869.82
IUPAC Nametert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H](C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/3C33H36F3N5O4/c3*1-21-7-9-26(39-30(42)23-11-12-37-28(18-23)33(34,35)36)20-27(21)24-17-25(38-29(19-24)41-13-15-44-16-14-41)10-8-22(2)40(6)31(43)45-32(3,4)5/h3*7,9,11-12,17-20,22H,13-16H2,1-6H3,(H,39,42)/t2*22-;/m10./s1
InChIKeyFBIHFQBHVAVWCT-UNDSNRBDSA-N
XLogP18.50
TPSA290.67 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.03
LogP ≤ 518.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
(R)-N-(3-(2-((2-hydroxypropyl)amino)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
CID 90456369
N-(3-(2-(3-hydroxyazetidin-1-yl)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
CID 90460502
2-(difluoromethyl)-N-[3-[3-fluoro-2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90460845
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylamino)pyridin-4-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90461048
2-(difluoromethyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461060
2-(difluoromethyl)-N-[3-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 90461292
2-(difluoromethyl)-N-(3-(2-(3-hydroxyazetidin-1-yl)-6-morpholinopyridin-4-yl)-4-methylphenyl)isonicotinamide
CID 90463505
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 117609672
N-[4-methyl-3-(2-morpholin-4-yl-6-piperazin-1-ylpyridin-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117609720
2-(difluoromethyl)-N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 117610065
N-[3-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117610072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate (CID 164977979) is tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H](C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](C)N(C)C(=O)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
The InChIKey is FBIHFQBHVAVWCT-UNDSNRBDSA-N. The full InChI is InChI=1S/3C33H36F3N5O4/c3*1-21-7-9-26(39-30(42)23-11-12-37-28(18-23)33(34,35)36)20-27(21)24-17-25(38-29(19-24)41-13-15-44-16-14-41)10-8-22(2)40(6)31(43)45-32(3,4)5/h3*7,9,11-12,17-20,22H,13-16H2,1-6H3,(H,39,42)/t2*22-;/m10./s1.
What are the key properties of tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate?
tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate has a molecular weight of 1871.03 g/mol, XLogP of 18.50, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2R)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[(2S)-4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate;tert-butyl N-methyl-N-[4-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]but-3-yn-2-yl]carbamate is sourced from PubChem (CID 164977979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).