N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide

C29H26FN5O — CID 142998832

IUPACN-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide
SMILES[H]/N=C\C=N/NCc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C29H26FN5O/c30-22-10-6-9-21(17-22)28-24(18-33-32-16-15-31)26(23-11-4-5-12-25(23)34-28)29(36)35-27(20-13-14-20)19-7-2-1-3-8-19/h1-12,15-17,20,27,31,33H,13-14,18H2,(H,35,36)/b31-15-,32-16-/t27-/m1/s1
InChIKeyRLUHJKNSHRIACE-YFHGMVLYSA-N
MW479.56 g/mol
LogP5.65
Rot. Bonds9

About N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide

N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide (PubChem CID 142998832) has the molecular formula C29H26FN5O and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide
PubChem CID142998832
Molecular FormulaC29H26FN5O
Molecular Weight479.56 g/mol
Exact Mass479.21
IUPAC NameN-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide
SMILES[H]/N=C\C=N/NCc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C29H26FN5O/c30-22-10-6-9-21(17-22)28-24(18-33-32-16-15-31)26(23-11-4-5-12-25(23)34-28)29(36)35-27(20-13-14-20)19-7-2-1-3-8-19/h1-12,15-17,20,27,31,33H,13-14,18H2,(H,35,36)/b31-15-,32-16-/t27-/m1/s1
InChIKeyRLUHJKNSHRIACE-YFHGMVLYSA-N
XLogP5.65
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
CID 70326634
[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
CID 15604882
3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 11712984
3-amino-N-[cyclopropyl(phenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 52942335
N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
CID 143429029
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide
CID 44529466
2-(3-fluorophenyl)-3-methylsulfinyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 53317131
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257535
1-[(S)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257538
N-[cyclopropyl(phenyl)methyl]-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86918867
N-[1-(3-fluorophenyl)propyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide
CID 23649190
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide (CID 142998832) is N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide is [H]/N=C\C=N/NCc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide?
The InChIKey is RLUHJKNSHRIACE-YFHGMVLYSA-N. The full InChI is InChI=1S/C29H26FN5O/c30-22-10-6-9-21(17-22)28-24(18-33-32-16-15-31)26(23-11-4-5-12-25(23)34-28)29(36)35-27(20-13-14-20)19-7-2-1-3-8-19/h1-12,15-17,20,27,31,33H,13-14,18H2,(H,35,36)/b31-15-,32-16-/t27-/m1/s1.
What are the key properties of N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide?
N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 142998832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).