N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C27H27F2N5O3 — CID 90462243

IUPACN-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCC#N)c1
InChIInChI=1S/C27H27F2N5O3/c1-18-4-5-21(32-25(35)19-6-8-31-24(15-19)27(2,28)29)16-22(18)20-14-23(33-10-12-37-13-11-33)26(36)34(17-20)9-3-7-30/h4-6,8,14-17H,3,9-13H2,1-2H3,(H,32,35)
InChIKeyKARKXYOHJUTQHZ-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.33
Rot. Bonds7

About N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 90462243) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID90462243
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC NameN-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCC#N)c1
InChIInChI=1S/C27H27F2N5O3/c1-18-4-5-21(32-25(35)19-6-8-31-24(15-19)27(2,28)29)16-22(18)20-14-23(33-10-12-37-13-11-33)26(36)34(17-20)9-3-7-30/h4-6,8,14-17H,3,9-13H2,1-2H3,(H,32,35)
InChIKeyKARKXYOHJUTQHZ-UHFFFAOYSA-N
XLogP4.33
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 90462243) is N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(CCC#N)c1.
What is the InChIKey of N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is KARKXYOHJUTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-18-4-5-21(32-25(35)19-6-8-31-24(15-19)27(2,28)29)16-22(18)20-14-23(33-10-12-37-13-11-33)26(36)34(17-20)9-3-7-30/h4-6,8,14-17H,3,9-13H2,1-2H3,(H,32,35).
What are the key properties of N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-cyanoethyl)-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90462243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).