(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C29H34FN5O4 — CID 71258969

IUPAC(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESN#Cc1cc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F
InChIInChI=1S/C29H34FN5O4/c30-25-5-4-20(12-22(25)15-31)23-13-24(17-33-16-23)26(14-28(37)38)34-29(39)21-2-1-11-35(18-21)27(36)6-3-19-7-9-32-10-8-19/h4-5,12-13,16-17,19,21,26,32H,1-3,6-11,14,18H2,(H,34,39)(H,37,38)/t21-,26+/m1/s1
InChIKeyKOUGCSAQBCFLBC-RLWLMLJZSA-N
MW535.62 g/mol
LogP3.41
Rot. Bonds9

About (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71258969) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID71258969
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC Name(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESN#Cc1cc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F
InChIInChI=1S/C29H34FN5O4/c30-25-5-4-20(12-22(25)15-31)23-13-24(17-33-16-23)26(14-28(37)38)34-29(39)21-2-1-11-35(18-21)27(36)6-3-19-7-9-32-10-8-19/h4-5,12-13,16-17,19,21,26,32H,1-3,6-11,14,18H2,(H,34,39)(H,37,38)/t21-,26+/m1/s1
InChIKeyKOUGCSAQBCFLBC-RLWLMLJZSA-N
XLogP3.41
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 71258969) is (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is N#Cc1cc(-c2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F.
What is the InChIKey of (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is KOUGCSAQBCFLBC-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H34FN5O4/c30-25-5-4-20(12-22(25)15-31)23-13-24(17-33-16-23)26(14-28(37)38)34-29(39)21-2-1-11-35(18-21)27(36)6-3-19-7-9-32-10-8-19/h4-5,12-13,16-17,19,21,26,32H,1-3,6-11,14,18H2,(H,34,39)(H,37,38)/t21-,26+/m1/s1.
What are the key properties of (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 535.62 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(3-cyano-4-fluorophenyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71258969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).