(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid

C25H35F2N5O4 — CID 146208940

IUPAC(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid
SMILESO=C(NC1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)C(=O)O)CC1)c1ccc2c(n1)NCCC2
InChIInChI=1S/C25H35F2N5O4/c26-25(27)10-5-17(6-11-25)22(33)31-20(24(35)36)9-15-32-13-7-18(8-14-32)29-23(34)19-4-3-16-2-1-12-28-21(16)30-19/h3-4,17-18,20H,1-2,5-15H2,(H,28,30)(H,29,34)(H,31,33)(H,35,36)/t20-/m0/s1
InChIKeyZUYAPAMZKVQNGG-FQEVSTJZSA-N
MW507.58 g/mol
LogP2.42
Rot. Bonds8

About (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid

(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid (PubChem CID 146208940) has the molecular formula C25H35F2N5O4 and a molecular weight of 507.58 g/mol. Its IUPAC name is (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid
PubChem CID146208940
Molecular FormulaC25H35F2N5O4
Molecular Weight507.58 g/mol
Exact Mass507.27
IUPAC Name(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid
SMILESO=C(NC1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)C(=O)O)CC1)c1ccc2c(n1)NCCC2
InChIInChI=1S/C25H35F2N5O4/c26-25(27)10-5-17(6-11-25)22(33)31-20(24(35)36)9-15-32-13-7-18(8-14-32)29-23(34)19-4-3-16-2-1-12-28-21(16)30-19/h3-4,17-18,20H,1-2,5-15H2,(H,28,30)(H,29,34)(H,31,33)(H,35,36)/t20-/m0/s1
InChIKeyZUYAPAMZKVQNGG-FQEVSTJZSA-N
XLogP2.42
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid 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 (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid (CID 146208940) is (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid is O=C(NC1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)C(=O)O)CC1)c1ccc2c(n1)NCCC2.
What is the InChIKey of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid?
The InChIKey is ZUYAPAMZKVQNGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35F2N5O4/c26-25(27)10-5-17(6-11-25)22(33)31-20(24(35)36)9-15-32-13-7-18(8-14-32)29-23(34)19-4-3-16-2-1-12-28-21(16)30-19/h3-4,17-18,20H,1-2,5-15H2,(H,28,30)(H,29,34)(H,31,33)(H,35,36)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid?
(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid has a molecular weight of 507.58 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbonylamino)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 146208940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).