4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide

C25H34ClF3N4O4S — CID 146287278

About 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide

4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide (PubChem CID 146287278) has the molecular formula C25H34ClF3N4O4S and a molecular weight of 579.09 g/mol. Its IUPAC name is 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
• PubChem CID: 146287278
• Molecular Formula: C25H34ClF3N4O4S
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.19
• IUPAC Name: 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide
• SMILES: CCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C25H34ClF3N4O4S/c1-5-12-33-23(19-11-8-17(13-20(19)37-3)31-15(2)25(27,28)29)21(26)22(32-33)24(34)30-14-16-6-9-18(10-7-16)38(4,35)36/h8,11,13,15-16,18,31H,5-7,9-10,12,14H2,1-4H3,(H,30,34)/t15-,16?,18?/m1/s1
• InChIKey: HAOWEMSUAVWYTN-KLHKWILBSA-N
• XLogP: 5.32
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide (CID 146287278) is 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide is CCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC.

What is the InChIKey of 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

The InChIKey is HAOWEMSUAVWYTN-KLHKWILBSA-N. The full InChI is InChI=1S/C25H34ClF3N4O4S/c1-5-12-33-23(19-11-8-17(13-20(19)37-3)31-15(2)25(27,28)29)21(26)22(32-33)24(34)30-14-16-6-9-18(10-7-16)38(4,35)36/h8,11,13,15-16,18,31H,5-7,9-10,12,14H2,1-4H3,(H,30,34)/t15-,16?,18?/m1/s1.

What are the key properties of 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide?

4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide has a molecular weight of 579.09 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-1-propylpyrazole-3-carboxamide is sourced from PubChem (CID 146287278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).