tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate

C31H32F3N5O4 — CID 163255679

IUPACtert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCNC(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C31H32F3N5O4/c1-20-7-8-24(38-28(40)21-9-11-35-26(17-21)31(32,33)34)19-25(20)22-16-23(6-5-10-36-29(41)43-30(2,3)4)37-27(18-22)39-12-14-42-15-13-39/h7-9,11,16-19H,10,12-15H2,1-4H3,(H,36,41)(H,38,40)
InChIKeyIZAMMKPALBZHCO-UHFFFAOYSA-N
MW595.62 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate (PubChem CID 163255679) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate
PubChem CID163255679
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Nametert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCNC(=O)OC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C31H32F3N5O4/c1-20-7-8-24(38-28(40)21-9-11-35-26(17-21)31(32,33)34)19-25(20)22-16-23(6-5-10-36-29(41)43-30(2,3)4)37-27(18-22)39-12-14-42-15-13-39/h7-9,11,16-19H,10,12-15H2,1-4H3,(H,36,41)(H,38,40)
InChIKeyIZAMMKPALBZHCO-UHFFFAOYSA-N
XLogP5.44
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate with MolForge

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Related Compounds

N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296699
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86296698
N-[3-(2,6-dimorpholin-4-ylpyridin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86296701
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 86296702
2-tert-butyl-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 86296890
3-(difluoromethyl)-N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]benzamide
CID 86297090
3-(difluoromethyl)-N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]benzamide
CID 86297480
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86297691
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]benzamide
CID 86297692
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
CID 86297889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate (CID 163255679) is tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCNC(=O)OC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate?
The InChIKey is IZAMMKPALBZHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-20-7-8-24(38-28(40)21-9-11-35-26(17-21)31(32,33)34)19-25(20)22-16-23(6-5-10-36-29(41)43-30(2,3)4)37-27(18-22)39-12-14-42-15-13-39/h7-9,11,16-19H,10,12-15H2,1-4H3,(H,36,41)(H,38,40).
What are the key properties of tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate has a molecular weight of 595.62 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 163255679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).