4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide

C31H36FN7O2 — CID 58440005

IUPAC4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2ccc(Cc3cc(NC4CCN(c5ccc(C#N)cn5)C[C@@H]4F)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C31H36FN7O2/c1-38-11-8-22(9-12-38)20-41-25-5-2-21(3-6-25)14-24-15-29(26(18-35-24)31(34)40)37-28-10-13-39(19-27(28)32)30-7-4-23(16-33)17-36-30/h2-7,15,17-18,22,27-28H,8-14,19-20H2,1H3,(H2,34,40)(H,35,37)/t27-,28?/m0/s1
InChIKeyOSTURZNCOGXBNN-MBMZGMDYSA-N
MW557.67 g/mol
LogP3.79
Rot. Bonds9

About 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 58440005) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide
PubChem CID58440005
Molecular FormulaC31H36FN7O2
Molecular Weight557.67 g/mol
Exact Mass557.29
IUPAC Name4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide
SMILESCN1CCC(COc2ccc(Cc3cc(NC4CCN(c5ccc(C#N)cn5)C[C@@H]4F)c(C(N)=O)cn3)cc2)CC1
InChIInChI=1S/C31H36FN7O2/c1-38-11-8-22(9-12-38)20-41-25-5-2-21(3-6-25)14-24-15-29(26(18-35-24)31(34)40)37-28-10-13-39(19-27(28)32)30-7-4-23(16-33)17-36-30/h2-7,15,17-18,22,27-28H,8-14,19-20H2,1H3,(H2,34,40)(H,35,37)/t27-,28?/m0/s1
InChIKeyOSTURZNCOGXBNN-MBMZGMDYSA-N
XLogP3.79
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Nevirapin 4-substituted deriv. 4x
CID 464543
7-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,3-dihydrochromen-4-one
CID 168280849
N,N-dimethyl-2-[4-[2-(2-pyrimidin-5-ylphenoxy)ethylamino]piperidin-1-yl]pyridine-3-carboxamide
CID 44323554
N-phenyl-6-[4-[(3-propan-2-ylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526978
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-1,2-dihydropyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 134146441
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]pentanamide
CID 155516460
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]acetamide
CID 155526828
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]-2-methylpropanamide
CID 155533175
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 155545590
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]butanamide
CID 155545755
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-1-methyl-4-oxo-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 155562258
N-[4-[4-[[1-ethyl-3-(4-fluorophenyl)-4-oxo-1,6-naphthyridin-5-yl]amino]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 155564618

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide (CID 58440005) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide is CN1CCC(COc2ccc(Cc3cc(NC4CCN(c5ccc(C#N)cn5)C[C@@H]4F)c(C(N)=O)cn3)cc2)CC1.
What is the InChIKey of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is OSTURZNCOGXBNN-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-38-11-8-22(9-12-38)20-41-25-5-2-21(3-6-25)14-24-15-29(26(18-35-24)31(34)40)37-28-10-13-39(19-27(28)32)30-7-4-23(16-33)17-36-30/h2-7,15,17-18,22,27-28H,8-14,19-20H2,1H3,(H2,34,40)(H,35,37)/t27-,28?/m0/s1.
What are the key properties of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide?
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58440005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).