tert-butyl 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

C32H34F3N5O4 — CID 163255660

IUPACtert-butyl 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
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](C)NC(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C32H34F3N5O4/c1-20-6-8-25(39-29(41)22-10-11-36-27(17-22)32(33,34)35)19-26(20)23-16-24(38-28(18-23)40-12-14-43-15-13-40)9-7-21(2)37-30(42)44-31(3,4)5/h6,8,10-11,16-19,21H,12-15H2,1-5H3,(H,37,42)(H,39,41)/t21-/m0/s1
InChIKeyMNUVWEVBVIUQGU-NRFANRHFSA-N
MW609.65 g/mol
LogP5.82
Rot. Bonds5

About tert-butyl 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-[(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 (PubChem CID 163255660) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is tert-butyl 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.

Molecular Properties

Compound Nametert-butyl 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
PubChem CID163255660
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Nametert-butyl 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
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](C)NC(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C32H34F3N5O4/c1-20-6-8-25(39-29(41)22-10-11-36-27(17-22)32(33,34)35)19-26(20)23-16-24(38-28(18-23)40-12-14-43-15-13-40)9-7-21(2)37-30(42)44-31(3,4)5/h6,8,10-11,16-19,21H,12-15H2,1-5H3,(H,37,42)(H,39,41)/t21-/m0/s1
InChIKeyMNUVWEVBVIUQGU-NRFANRHFSA-N
XLogP5.82
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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?
The IUPAC name of tert-butyl 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 (CID 163255660) is tert-butyl 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.
What is the SMILES notation for tert-butyl 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?
The canonical SMILES for tert-butyl 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 is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@H](C)NC(=O)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 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?
The InChIKey is MNUVWEVBVIUQGU-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-20-6-8-25(39-29(41)22-10-11-36-27(17-22)32(33,34)35)19-26(20)23-16-24(38-28(18-23)40-12-14-43-15-13-40)9-7-21(2)37-30(42)44-31(3,4)5/h6,8,10-11,16-19,21H,12-15H2,1-5H3,(H,37,42)(H,39,41)/t21-/m0/s1.
What are the key properties of tert-butyl 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-[(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 has a molecular weight of 609.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 is sourced from PubChem (CID 163255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).