3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid

C30H35F2N5O4 — CID 11642638

About 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 11642638) has the molecular formula C30H35F2N5O4 and a molecular weight of 567.64 g/mol. Its IUPAC name is 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 11642638
• Molecular Formula: C30H35F2N5O4
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.27
• IUPAC Name: 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC(NC(=O)c2cc(-c3ccc(F)c(F)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cn2)CC1
• InChI: InChI=1S/C30H35F2N5O4/c1-30(2,3)20-6-9-21(10-7-20)35-29(41)26-15-25(18-5-11-23(31)24(32)14-18)36-37(26)17-22-8-4-19(16-34-22)28(40)33-13-12-27(38)39/h4-5,8,11,14-16,20-21H,6-7,9-10,12-13,17H2,1-3H3,(H,33,40)(H,35,41)(H,38,39)
• InChIKey: KMIFBJDJCYTEBX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid (CID 11642638) is 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC(NC(=O)c2cc(-c3ccc(F)c(F)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cn2)CC1.

What is the InChIKey of 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is KMIFBJDJCYTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O4/c1-30(2,3)20-6-9-21(10-7-20)35-29(41)26-15-25(18-5-11-23(31)24(32)14-18)36-37(26)17-22-8-4-19(16-34-22)28(40)33-13-12-27(38)39/h4-5,8,11,14-16,20-21H,6-7,9-10,12-13,17H2,1-3H3,(H,33,40)(H,35,41)(H,38,39).

What are the key properties of 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid?

3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 567.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[5-[(4-tert-butylcyclohexyl)carbamoyl]-3-(3,4-difluorophenyl)pyrazol-1-yl]methyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11642638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).