N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C36H48F5N5O3 — CID 175570891

About N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175570891) has the molecular formula C36H48F5N5O3 and a molecular weight of 693.80 g/mol. Its IUPAC name is N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 175570891
• Molecular Formula: C36H48F5N5O3
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.37
• IUPAC Name: N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C(=O)N1CC(F)CC1C(F)(F)F)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CCCCC2)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C36H48F5N5O3/c1-21(2)46-29(16-17-42-46)33(47)44-32(31(23-10-6-4-7-11-23)24-12-8-5-9-13-24)34(48)43-28-15-14-25(18-27(28)38)22(3)35(49)45-20-26(37)19-30(45)36(39,40)41/h14-18,21-24,26,30-32H,4-13,19-20H2,1-3H3,(H,43,48)(H,44,47)
• InChIKey: YSUCONAPWOMFFN-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175570891) is N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)N1CC(F)CC1C(F)(F)F)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CCCCC2)C2CCCCC2)c(F)c1.

What is the InChIKey of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is YSUCONAPWOMFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F5N5O3/c1-21(2)46-29(16-17-42-46)33(47)44-32(31(23-10-6-4-7-11-23)24-12-8-5-9-13-24)34(48)43-28-15-14-25(18-27(28)38)22(3)35(49)45-20-26(37)19-30(45)36(39,40)41/h14-18,21-24,26,30-32H,4-13,19-20H2,1-3H3,(H,43,48)(H,44,47).

What are the key properties of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 693.80 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175570891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).