5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C34H29F6N5O2 — CID 135209969

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135209969) has the molecular formula C34H29F6N5O2 and a molecular weight of 653.63 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 135209969
• Molecular Formula: C34H29F6N5O2
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.22
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2cc(C)c(C)cc21
• InChI: InChI=1S/C34H29F6N5O2/c1-4-28(45-29-11-18(3)17(2)10-25(29)31(44-45)34(38,39)40)33(47)43-27(14-19-12-21(35)16-22(36)13-19)30-23(6-5-9-42-30)20-7-8-26(37)24(15-20)32(41)46/h5-13,15-16,27-28H,4,14H2,1-3H3,(H2,41,46)(H,43,47)/t27-,28+/m0/s1
• InChIKey: OLBCZWXIISSTIE-WUFINQPMSA-N
• XLogP: 7.30
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135209969) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC[C@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2cc(C)c(C)cc21.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is OLBCZWXIISSTIE-WUFINQPMSA-N. The full InChI is InChI=1S/C34H29F6N5O2/c1-4-28(45-29-11-18(3)17(2)10-25(29)31(44-45)34(38,39)40)33(47)43-27(14-19-12-21(35)16-22(36)13-19)30-23(6-5-9-42-30)20-7-8-26(37)24(15-20)32(41)46/h5-13,15-16,27-28H,4,14H2,1-3H3,(H2,41,46)(H,43,47)/t27-,28+/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 653.63 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[5,6-dimethyl-3-(trifluoromethyl)indazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135209969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).