3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

C30H27F8N5O2 — CID 71487553

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 71487553) has the molecular formula C30H27F8N5O2 and a molecular weight of 641.56 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 71487553
• Molecular Formula: C30H27F8N5O2
• Molecular Weight: 641.56 g/mol
• Exact Mass: 641.20
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2N=C(C(F)(F)F)C3C2CCCC3(F)F)C=CC1F
• InChI: InChI=1S/C30H27F8N5O2/c31-17-9-15(10-18(32)13-17)11-22(26-19(3-2-8-40-26)16-5-6-21(33)20(12-16)28(39)45)41-24(44)14-43-23-4-1-7-29(34,35)25(23)27(42-43)30(36,37)38/h2-3,5-6,8-10,12-13,20-23,25H,1,4,7,11,14H2,(H2,39,45)(H,41,44)/t20?,21?,22-,23?,25?/m0/s1
• InChIKey: KKZWEBKDFASTFD-HOYNVGLASA-N
• XLogP: 5.19
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 71487553) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2N=C(C(F)(F)F)C3C2CCCC3(F)F)C=CC1F.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

The InChIKey is KKZWEBKDFASTFD-HOYNVGLASA-N. The full InChI is InChI=1S/C30H27F8N5O2/c31-17-9-15(10-18(32)13-17)11-22(26-19(3-2-8-40-26)16-5-6-21(33)20(12-16)28(39)45)41-24(44)14-43-23-4-1-7-29(34,35)25(23)27(42-43)30(36,37)38/h2-3,5-6,8-10,12-13,20-23,25H,1,4,7,11,14H2,(H2,39,45)(H,41,44)/t20?,21?,22-,23?,25?/m0/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 641.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6,7,7a-tetrahydro-3aH-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71487553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).