5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide

C30H22Cl2F3N5O2S — CID 58784672

About 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide (PubChem CID 58784672) has the molecular formula C30H22Cl2F3N5O2S and a molecular weight of 644.51 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
• PubChem CID: 58784672
• Molecular Formula: C30H22Cl2F3N5O2S
• Molecular Weight: 644.51 g/mol
• Exact Mass: 643.08
• IUPAC Name: 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
• SMILES: CNC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C30H22Cl2F3N5O2S/c1-36-28(41)24(13-17-4-6-19(7-5-17)30(33,34)35)38-29(42)27-11-10-26(43-27)25-15-23(18-3-2-12-37-16-18)39-40(25)20-8-9-21(31)22(32)14-20/h2-12,14-16,24H,13H2,1H3,(H,36,41)(H,38,42)/t24-/m0/s1
• InChIKey: APFVMXHIQHGGBZ-DEOSSOPVSA-N
• XLogP: 7.08
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.51
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide (CID 58784672) is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide is CNC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1.

What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide?

The InChIKey is APFVMXHIQHGGBZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H22Cl2F3N5O2S/c1-36-28(41)24(13-17-4-6-19(7-5-17)30(33,34)35)38-29(42)27-11-10-26(43-27)25-15-23(18-3-2-12-37-16-18)39-40(25)20-8-9-21(31)22(32)14-20/h2-12,14-16,24H,13H2,1H3,(H,36,41)(H,38,42)/t24-/m0/s1.

What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide?

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 644.51 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58784672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).