N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C30H35F6N5O3 — CID 166470856

About N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470856) has the molecular formula C30H35F6N5O3 and a molecular weight of 627.63 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166470856
• Molecular Formula: C30H35F6N5O3
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C(=O)NC1CCC1(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1C(F)(F)F
• InChI: InChI=1S/C30H35F6N5O3/c1-14(2)41-22(9-11-37-41)27(43)40-25(24(16-4-5-16)17-6-7-17)28(44)38-21-13-19(30(34,35)36)18(12-20(21)31)15(3)26(42)39-23-8-10-29(23,32)33/h9,11-17,23-25H,4-8,10H2,1-3H3,(H,38,44)(H,39,42)(H,40,43)/t15?,23?,25-/m0/s1
• InChIKey: NJITYZYKHLPPGM-HILWQINLSA-N
• XLogP: 5.81
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470856) is N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)NC1CCC1(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cc1C(F)(F)F.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is NJITYZYKHLPPGM-HILWQINLSA-N. The full InChI is InChI=1S/C30H35F6N5O3/c1-14(2)41-22(9-11-37-41)27(43)40-25(24(16-4-5-16)17-6-7-17)28(44)38-21-13-19(30(34,35)36)18(12-20(21)31)15(3)26(42)39-23-8-10-29(23,32)33/h9,11-17,23-25H,4-8,10H2,1-3H3,(H,38,44)(H,39,42)(H,40,43)/t15?,23?,25-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 627.63 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[1-[(2,2-difluorocyclobutyl)amino]-1-oxopropan-2-yl]-2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).