N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C29H23F2N5O2 — CID 67476385

IUPACN-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)Nc1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C29H23F2N5O2/c1-18(2)35-27-21(15-32)16-34-26-10-8-19(13-23(26)27)5-3-11-33-28(37)22-6-4-12-36(29(22)38)17-20-7-9-24(30)25(31)14-20/h4,6-10,12-14,16,18H,11,17H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyKZECIDHONWPEIV-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.20
Rot. Bonds6

About N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476385) has the molecular formula C29H23F2N5O2 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID67476385
Molecular FormulaC29H23F2N5O2
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC NameN-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCC(C)Nc1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C29H23F2N5O2/c1-18(2)35-27-21(15-32)16-34-26-10-8-19(13-23(26)27)5-3-11-33-28(37)22-6-4-12-36(29(22)38)17-20-7-9-24(30)25(31)14-20/h4,6-10,12-14,16,18H,11,17H2,1-2H3,(H,33,37)(H,34,35)
InChIKeyKZECIDHONWPEIV-UHFFFAOYSA-N
XLogP4.20
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 67476385) is N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is CC(C)Nc1c(C#N)cnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is KZECIDHONWPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O2/c1-18(2)35-27-21(15-32)16-34-26-10-8-19(13-23(26)27)5-3-11-33-28(37)22-6-4-12-36(29(22)38)17-20-7-9-24(30)25(31)14-20/h4,6-10,12-14,16,18H,11,17H2,1-2H3,(H,33,37)(H,34,35).
What are the key properties of N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyano-4-(propan-2-ylamino)quinolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).