ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate

C24H29FN2O3 — CID 86674796

IUPACethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H29FN2O3/c1-4-30-24(29)22(13-15(2)3)27-23(28)20-12-11-19(17-7-8-17)21(26-20)14-16-5-9-18(25)10-6-16/h5-6,9-12,15,17,22H,4,7-8,13-14H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyCQWJFDYYGHDSGP-QFIPXVFZSA-N
MW412.51 g/mol
LogP4.40
Rot. Bonds9

About ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 86674796) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID86674796
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Nameethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C24H29FN2O3/c1-4-30-24(29)22(13-15(2)3)27-23(28)20-12-11-19(17-7-8-17)21(26-20)14-16-5-9-18(25)10-6-16/h5-6,9-12,15,17,22H,4,7-8,13-14H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyCQWJFDYYGHDSGP-QFIPXVFZSA-N
XLogP4.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997002
4-N-cyclopropyl-2-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 132185545
6-benzyl-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
CID 132186011
Methyl N-(quinoline-2-carbonyl)-L-phenylalaninate
CID 9439964
N-[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 24819924
5-(aminomethyl)-N-cyclopropyl-4-(4-fluorophenyl)-6-methylpicolinamide
CID 51356957
5-(aminomethyl)-N-cyclopropyl-4-(2,4-difluorophenyl)-6-methylpicolinamide
CID 51356962
6-benzyl-2-N-methyl-4-N-(oxetan-3-yl)pyridine-2,4-dicarboxamide
CID 131988817
4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide
CID 131997241
6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide
CID 131997414
6-benzyl-4-N-cyclopropyl-2-N-methylpyridine-2,4-dicarboxamide
CID 132167418
4-N-cyclopropyl-2-N-methyl-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 132185548

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate (CID 86674796) is ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is CQWJFDYYGHDSGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-4-30-24(29)22(13-15(2)3)27-23(28)20-12-11-19(17-7-8-17)21(26-20)14-16-5-9-18(25)10-6-16/h5-6,9-12,15,17,22H,4,7-8,13-14H2,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 412.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 86674796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).