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

C23H23ClF4N4O2 — CID 154636133

IUPAC4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
SMILESC[C@@H](O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CCCC2)c1C(F)(F)F
InChIInChI=1S/C23H23ClF4N4O2/c1-12(33)10-32-21(23(26,27)28)14(9-30-32)20-19(22(29)34)15(11-31(20)13-5-2-3-6-13)18-16(24)7-4-8-17(18)25/h4,7-9,11-13,33H,2-3,5-6,10H2,1H3,(H2,29,34)/t12-/m1/s1
InChIKeyWJXXMNPGWASXRV-GFCCVEGCSA-N
MW498.91 g/mol
LogP5.42
Rot. Bonds6

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

4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide (PubChem CID 154636133) has the molecular formula C23H23ClF4N4O2 and a molecular weight of 498.91 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
PubChem CID154636133
Molecular FormulaC23H23ClF4N4O2
Molecular Weight498.91 g/mol
Exact Mass498.14
IUPAC Name4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
SMILESC[C@@H](O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CCCC2)c1C(F)(F)F
InChIInChI=1S/C23H23ClF4N4O2/c1-12(33)10-32-21(23(26,27)28)14(9-30-32)20-19(22(29)34)15(11-31(20)13-5-2-3-6-13)18-16(24)7-4-8-17(18)25/h4,7-9,11-13,33H,2-3,5-6,10H2,1H3,(H2,29,34)/t12-/m1/s1
InChIKeyWJXXMNPGWASXRV-GFCCVEGCSA-N
XLogP5.42
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.91
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide (CID 154636133) is 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-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-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-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)cn2C2CCCC2)c1C(F)(F)F.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is WJXXMNPGWASXRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23ClF4N4O2/c1-12(33)10-32-21(23(26,27)28)14(9-30-32)20-19(22(29)34)15(11-31(20)13-5-2-3-6-13)18-16(24)7-4-8-17(18)25/h4,7-9,11-13,33H,2-3,5-6,10H2,1H3,(H2,29,34)/t12-/m1/s1.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 498.91 g/mol, XLogP of 5.42, 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-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 154636133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).