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

C35H49F2N5O4 — CID 175570796

About N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-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-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175570796) has the molecular formula C35H49F2N5O4 and a molecular weight of 641.80 g/mol. Its IUPAC name is N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-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-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 175570796
• Molecular Formula: C35H49F2N5O4
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.38
• IUPAC Name: N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C(=O)N1CC(F)(CO)C1)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C2CCCCC2)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C35H49F2N5O4/c1-22(2)42-29(16-17-38-42)32(44)40-31(30(24-10-6-4-7-11-24)25-12-8-5-9-13-25)33(45)39-28-15-14-26(18-27(28)36)23(3)34(46)41-19-35(37,20-41)21-43/h14-18,22-25,30-31,43H,4-13,19-21H2,1-3H3,(H,39,45)(H,40,44)
• InChIKey: FFDKUYMCUSRELK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-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-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175570796) is N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-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-[3-fluoro-3-(hydroxymethyl)azetidin-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-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)N1CC(F)(CO)C1)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-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is FFDKUYMCUSRELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F2N5O4/c1-22(2)42-29(16-17-38-42)32(44)40-31(30(24-10-6-4-7-11-24)25-12-8-5-9-13-25)33(45)39-28-15-14-26(18-27(28)36)23(3)34(46)41-19-35(37,20-41)21-43/h14-18,22-25,30-31,43H,4-13,19-21H2,1-3H3,(H,39,45)(H,40,44).

What are the key properties of N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-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-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 641.80 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-dicyclohexyl-3-[2-fluoro-4-[1-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175570796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).