1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

C26H22ClF3N6O3 — CID 11851760

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (PubChem CID 11851760) has the molecular formula C26H22ClF3N6O3 and a molecular weight of 558.95 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
• PubChem CID: 11851760
• Molecular Formula: C26H22ClF3N6O3
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.14
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2(C3CC3)CC2)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H22ClF3N6O3/c1-14-9-15(12-31)10-17(23(37)34-25(6-7-25)16-4-5-16)21(14)33-24(38)19-11-20(39-13-26(28,29)30)35-36(19)22-18(27)3-2-8-32-22/h2-3,8-11,16H,4-7,13H2,1H3,(H,33,38)(H,34,37)
• InChIKey: ZXIRDUGUJXLWPL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide (CID 11851760) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC2(C3CC3)CC2)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?

The InChIKey is ZXIRDUGUJXLWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O3/c1-14-9-15(12-31)10-17(23(37)34-25(6-7-25)16-4-5-16)21(14)33-24(38)19-11-20(39-13-26(28,29)30)35-36(19)22-18(27)3-2-8-32-22/h2-3,8-11,16H,4-7,13H2,1H3,(H,33,38)(H,34,37).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide has a molecular weight of 558.95 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 11851760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).