N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H16ClF6N5O3 — CID 129164758

About N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 129164758) has the molecular formula C20H16ClF6N5O3 and a molecular weight of 523.82 g/mol. Its IUPAC name is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 129164758
• Molecular Formula: C20H16ClF6N5O3
• Molecular Weight: 523.82 g/mol
• Exact Mass: 523.08
• IUPAC Name: N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C20H16ClF6N5O3/c1-32-13(8-15(31-32)19(22,23)24)17(34)29-12(16(33)30-18(9-28)4-5-18)7-10-2-3-14(11(21)6-10)35-20(25,26)27/h2-3,6,8,12H,4-5,7H2,1H3,(H,29,34)(H,30,33)/t12-/m0/s1
• InChIKey: SAJMNKURODRMCC-LBPRGKRZSA-N
• XLogP: 3.50
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.82
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 129164758) is N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)NC1(C#N)CC1.

What is the InChIKey of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is SAJMNKURODRMCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClF6N5O3/c1-32-13(8-15(31-32)19(22,23)24)17(34)29-12(16(33)30-18(9-28)4-5-18)7-10-2-3-14(11(21)6-10)35-20(25,26)27/h2-3,6,8,12H,4-5,7H2,1H3,(H,29,34)(H,30,33)/t12-/m0/s1.

What are the key properties of N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 523.82 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 129164758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).