N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide

C18H17F2N5O2 — CID 156826823

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
SMILESCNc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
InChIInChI=1S/C18H17F2N5O2/c1-22-14-4-2-3-12-13(5-6-23-16(12)14)17(27)24-9-15(26)25-10-18(19,20)7-11(25)8-21/h2-6,11,22H,7,9-10H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyKKVNNMWAUSJGKW-NSHDSACASA-N
MW373.36 g/mol
LogP1.77
Rot. Bonds4

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide (PubChem CID 156826823) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
PubChem CID156826823
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide
SMILESCNc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12
InChIInChI=1S/C18H17F2N5O2/c1-22-14-4-2-3-12-13(5-6-23-16(12)14)17(27)24-9-15(26)25-10-18(19,20)7-11(25)8-21/h2-6,11,22H,7,9-10H2,1H3,(H,24,27)/t11-/m0/s1
InChIKeyKKVNNMWAUSJGKW-NSHDSACASA-N
XLogP1.77
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-8-(methylamino)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide (CID 156826823) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide is CNc1cccc2c(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)ccnc12.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
The InChIKey is KKVNNMWAUSJGKW-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N5O2/c1-22-14-4-2-3-12-13(5-6-23-16(12)14)17(27)24-9-15(26)25-10-18(19,20)7-11(25)8-21/h2-6,11,22H,7,9-10H2,1H3,(H,24,27)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide has a molecular weight of 373.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-8-(methylamino)quinoline-4-carboxamide is sourced from PubChem (CID 156826823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).