N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide

C28H26FN3O — CID 90227617

IUPACN-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide
SMILESCC1(C)C[C@H]1c1cccnc1[C@@H](NC(=O)c1ccc2cccnc2c1)c1ccc(CF)cc1
InChIInChI=1S/C28H26FN3O/c1-28(2)16-23(28)22-6-4-14-31-26(22)25(20-9-7-18(17-29)8-10-20)32-27(33)21-12-11-19-5-3-13-30-24(19)15-21/h3-15,23,25H,16-17H2,1-2H3,(H,32,33)/t23-,25-/m0/s1
InChIKeyKGUZXUGASLDHFG-ZCYQVOJMSA-N
MW439.53 g/mol
LogP6.13
Rot. Bonds6

About N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide

N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide (PubChem CID 90227617) has the molecular formula C28H26FN3O and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide
PubChem CID90227617
Molecular FormulaC28H26FN3O
Molecular Weight439.53 g/mol
Exact Mass439.21
IUPAC NameN-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide
SMILESCC1(C)C[C@H]1c1cccnc1[C@@H](NC(=O)c1ccc2cccnc2c1)c1ccc(CF)cc1
InChIInChI=1S/C28H26FN3O/c1-28(2)16-23(28)22-6-4-14-31-26(22)25(20-9-7-18(17-29)8-10-20)32-27(33)21-12-11-19-5-3-13-30-24(19)15-21/h3-15,23,25H,16-17H2,1-2H3,(H,32,33)/t23-,25-/m0/s1
InChIKeyKGUZXUGASLDHFG-ZCYQVOJMSA-N
XLogP6.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide with MolForge

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Related Compounds

N-[(S)-(4-fluorophenyl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-7-carboxamide
CID 71144663
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide
CID 90225802
N-[(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]quinoline-7-carboxamide
CID 71144067
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpyridine-4-carboxamide
CID 90124742
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 90124849
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
CID 90124825
N-[(S)-[3-fluoro-4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 90124743
6-cyano-N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 90124817
2-(prop-2-ynylamino)-1-quinolin-7-ylethanone
CID 116589414
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 90227583
N-[[(2R,4R)-1-(3-fluoro-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]methyl]quinoline-7-carboxamide
CID 166373582
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 90124726

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide?
The IUPAC name of N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide (CID 90227617) is N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide?
The canonical SMILES for N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide is CC1(C)C[C@H]1c1cccnc1[C@@H](NC(=O)c1ccc2cccnc2c1)c1ccc(CF)cc1.
What is the InChIKey of N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide?
The InChIKey is KGUZXUGASLDHFG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H26FN3O/c1-28(2)16-23(28)22-6-4-14-31-26(22)25(20-9-7-18(17-29)8-10-20)32-27(33)21-12-11-19-5-3-13-30-24(19)15-21/h3-15,23,25H,16-17H2,1-2H3,(H,32,33)/t23-,25-/m0/s1.
What are the key properties of N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide?
N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-[(1R)-2,2-dimethylcyclopropyl]-2-pyridinyl]-[4-(fluoromethyl)phenyl]methyl]quinoline-7-carboxamide is sourced from PubChem (CID 90227617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).