N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide

C25H18F2N6O2 — CID 154942099

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4ncncc4c3)cc12
InChIInChI=1S/C25H18F2N6O2/c26-25(27)9-18(10-28)33(13-25)23(34)12-31-24(35)19-5-6-30-22-4-2-16(8-20(19)22)15-1-3-21-17(7-15)11-29-14-32-21/h1-8,11,14,18H,9,12-13H2,(H,31,35)/t18-/m0/s1
InChIKeyKBTJFVLLFYNUCY-SFHVURJKSA-N
MW472.46 g/mol
LogP3.33
Rot. Bonds4

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide (PubChem CID 154942099) has the molecular formula C25H18F2N6O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
PubChem CID154942099
Molecular FormulaC25H18F2N6O2
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4ncncc4c3)cc12
InChIInChI=1S/C25H18F2N6O2/c26-25(27)9-18(10-28)33(13-25)23(34)12-31-24(35)19-5-6-30-22-4-2-16(8-20(19)22)15-1-3-21-17(7-15)11-29-14-32-21/h1-8,11,14,18H,9,12-13H2,(H,31,35)/t18-/m0/s1
InChIKeyKBTJFVLLFYNUCY-SFHVURJKSA-N
XLogP3.33
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide (CID 154942099) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc4ncncc4c3)cc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide?
The InChIKey is KBTJFVLLFYNUCY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H18F2N6O2/c26-25(27)9-18(10-28)33(13-25)23(34)12-31-24(35)19-5-6-30-22-4-2-16(8-20(19)22)15-1-3-21-17(7-15)11-29-14-32-21/h1-8,11,14,18H,9,12-13H2,(H,31,35)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide is sourced from PubChem (CID 154942099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).