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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).