2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide

C24H21FN6O — CID 156831017

IUPAC2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C#N)cn3)[C@H]3CCC[C@@H]3C#N)c(F)cc2nc1N
InChIInChI=1S/C24H21FN6O/c1-14-7-17-8-19(20(25)9-21(17)30-23(14)28)24(32)31(22-4-2-3-16(22)11-27)13-18-6-5-15(10-26)12-29-18/h5-9,12,16,22H,2-4,13H2,1H3,(H2,28,30)/t16-,22+/m1/s1
InChIKeyMEDHQJMXWSXQNU-ZHRRBRCNSA-N
MW428.47 g/mol
LogP3.87
Rot. Bonds4

About 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide

2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide (PubChem CID 156831017) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide
PubChem CID156831017
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C#N)cn3)[C@H]3CCC[C@@H]3C#N)c(F)cc2nc1N
InChIInChI=1S/C24H21FN6O/c1-14-7-17-8-19(20(25)9-21(17)30-23(14)28)24(32)31(22-4-2-3-16(22)11-27)13-18-6-5-15(10-26)12-29-18/h5-9,12,16,22H,2-4,13H2,1H3,(H2,28,30)/t16-,22+/m1/s1
InChIKeyMEDHQJMXWSXQNU-ZHRRBRCNSA-N
XLogP3.87
TPSA119.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide (CID 156831017) is 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C#N)cn3)[C@H]3CCC[C@@H]3C#N)c(F)cc2nc1N.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide?
The InChIKey is MEDHQJMXWSXQNU-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-14-7-17-8-19(20(25)9-21(17)30-23(14)28)24(32)31(22-4-2-3-16(22)11-27)13-18-6-5-15(10-26)12-29-18/h5-9,12,16,22H,2-4,13H2,1H3,(H2,28,30)/t16-,22+/m1/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide?
2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 156831017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).