4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide

C22H21ClF4N4O2 — CID 154636198

About 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide

4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide (PubChem CID 154636198) has the molecular formula C22H21ClF4N4O2 and a molecular weight of 484.88 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
• PubChem CID: 154636198
• Molecular Formula: C22H21ClF4N4O2
• Molecular Weight: 484.88 g/mol
• Exact Mass: 484.13
• IUPAC Name: 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
• SMILES: C[C@@H](O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CCC2)c1C(F)(F)F
• InChI: InChI=1S/C22H21ClF4N4O2/c1-11(32)9-31-20(22(25,26)27)13(8-29-31)19-18(21(28)33)14(10-30(19)12-4-2-5-12)17-15(23)6-3-7-16(17)24/h3,6-8,10-12,32H,2,4-5,9H2,1H3,(H2,28,33)/t11-/m1/s1
• InChIKey: FSSHCKCWXGNZOQ-LLVKDONJSA-N
• XLogP: 5.03
• TPSA: 86.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.88
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?

The IUPAC name of 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide (CID 154636198) is 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?

The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide is C[C@@H](O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CCC2)c1C(F)(F)F.

What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?

The InChIKey is FSSHCKCWXGNZOQ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21ClF4N4O2/c1-11(32)9-31-20(22(25,26)27)13(8-29-31)19-18(21(28)33)14(10-30(19)12-4-2-5-12)17-15(23)6-3-7-16(17)24/h3,6-8,10-12,32H,2,4-5,9H2,1H3,(H2,28,33)/t11-/m1/s1.

What are the key properties of 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?

4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 484.88 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 154636198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).