2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide

C24H21FN6O — CID 168750222

IUPAC2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide
SMILES[C-]#[N+]C1CCCC1N(Cc1ccc(C#N)cn1)C(=O)c1cc2cc(C)c(N)nc2cc1F
InChIInChI=1S/C24H21FN6O/c1-14-8-16-9-18(19(25)10-21(16)30-23(14)27)24(32)31(22-5-3-4-20(22)28-2)13-17-7-6-15(11-26)12-29-17/h6-10,12,20,22H,3-5,13H2,1H3,(H2,27,30)
InChIKeyISHPRIXUUNBNRR-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.01
Rot. Bonds4

About 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide

2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide (PubChem CID 168750222) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide
PubChem CID168750222
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide
SMILES[C-]#[N+]C1CCCC1N(Cc1ccc(C#N)cn1)C(=O)c1cc2cc(C)c(N)nc2cc1F
InChIInChI=1S/C24H21FN6O/c1-14-8-16-9-18(19(25)10-21(16)30-23(14)27)24(32)31(22-5-3-4-20(22)28-2)13-17-7-6-15(11-26)12-29-17/h6-10,12,20,22H,3-5,13H2,1H3,(H2,27,30)
InChIKeyISHPRIXUUNBNRR-UHFFFAOYSA-N
XLogP4.01
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-{2-[2-(2-Amino-3-{3-[(3,3-Dimethylbutyl)amino]-3-Oxopropyl}quinolin-6-Yl)phenyl]ethyl}pyridin-3-Yl)-4-Fluorobenzamide
CID 118797905
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N,N-dimethyl-3-phenylquinoline-4-carboxamide
CID 49872246
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide
CID 49872645
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-N-methyl-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634686
(s)-2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-n-ethyl-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634709
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide
CID 132597748
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-N-ethyl-6-fluoro-3-phenylquinoline-4-carboxamide
CID 49872737
4-Amino-6-[1-[6-fluoro-4-(piperazine-1-carbonyl)-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49873242
(2S,4R)-1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-N-ethyl-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 132006958
N-[1-(2,3-difluoro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
CID 135125818
2-amino-3-methyl-N-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830625
2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830880

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide (CID 168750222) is 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide is [C-]#[N+]C1CCCC1N(Cc1ccc(C#N)cn1)C(=O)c1cc2cc(C)c(N)nc2cc1F.
What is the InChIKey of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide?
The InChIKey is ISHPRIXUUNBNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-14-8-16-9-18(19(25)10-21(16)30-23(14)27)24(32)31(22-5-3-4-20(22)28-2)13-17-7-6-15(11-26)12-29-17/h6-10,12,20,22H,3-5,13H2,1H3,(H2,27,30).
What are the key properties of 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide?
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-N-(2-isocyanocyclopentyl)-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 168750222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).