1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

C31H36ClF2N5O3 — CID 167104570

About 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 167104570) has the molecular formula C31H36ClF2N5O3 and a molecular weight of 600.11 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 167104570
• Molecular Formula: C31H36ClF2N5O3
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.25
• IUPAC Name: 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CC1CCCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)O)c4C(F)F)C3)cc2)CCNC(=O)C1
• InChI: InChI=1S/C31H36ClF2N5O3/c1-20-4-2-13-37(15-12-35-28(40)16-20)23-9-6-21(7-10-23)25-11-8-22(32)17-27(25)38-14-3-5-24(19-38)39-29(30(33)34)26(18-36-39)31(41)42/h6-11,17-18,20,24,30H,2-5,12-16,19H2,1H3,(H,35,40)(H,41,42)
• InChIKey: CYJUQMWKWYTWND-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (CID 167104570) is 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is CC1CCCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)O)c4C(F)F)C3)cc2)CCNC(=O)C1.

What is the InChIKey of 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is CYJUQMWKWYTWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N5O3/c1-20-4-2-13-37(15-12-35-28(40)16-20)23-9-6-21(7-10-23)25-11-8-22(32)17-27(25)38-14-3-5-24(19-38)39-29(30(33)34)26(18-36-39)31(41)42/h6-11,17-18,20,24,30H,2-5,12-16,19H2,1H3,(H,35,40)(H,41,42).

What are the key properties of 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 600.11 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-(7-methyl-5-oxo-1,4-diazecan-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 167104570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).