6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

C31H29F6N5O2 — CID 118352884

IUPAC6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESCC1CCCc2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C1(F)C=CC=CC1C(N)=O
InChIInChI=1S/C31H29F6N5O2/c1-17-6-4-9-24-26(17)28(31(35,36)37)41-42(24)16-25(43)40-23(14-18-12-19(32)15-20(33)13-18)27-21(8-5-11-39-27)30(34)10-3-2-7-22(30)29(38)44/h2-3,5,7-8,10-13,15,17,22-23H,4,6,9,14,16H2,1H3,(H2,38,44)(H,40,43)/t17?,22?,23-,30?/m0/s1
InChIKeyPPGSERHNVIQQOD-SMXNUTHXSA-N
MW617.59 g/mol
LogP5.51
Rot. Bonds8

About 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 118352884) has the molecular formula C31H29F6N5O2 and a molecular weight of 617.59 g/mol. Its IUPAC name is 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID118352884
Molecular FormulaC31H29F6N5O2
Molecular Weight617.59 g/mol
Exact Mass617.22
IUPAC Name6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESCC1CCCc2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C1(F)C=CC=CC1C(N)=O
InChIInChI=1S/C31H29F6N5O2/c1-17-6-4-9-24-26(17)28(31(35,36)37)41-42(24)16-25(43)40-23(14-18-12-19(32)15-20(33)13-18)27-21(8-5-11-39-27)30(34)10-3-2-7-22(30)29(38)44/h2-3,5,7-8,10-13,15,17,22-23H,4,6,9,14,16H2,1H3,(H2,38,44)(H,40,43)/t17?,22?,23-,30?/m0/s1
InChIKeyPPGSERHNVIQQOD-SMXNUTHXSA-N
XLogP5.51
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 118352884) is 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is CC1CCCc2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1C1(F)C=CC=CC1C(N)=O.
What is the InChIKey of 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is PPGSERHNVIQQOD-SMXNUTHXSA-N. The full InChI is InChI=1S/C31H29F6N5O2/c1-17-6-4-9-24-26(17)28(31(35,36)37)41-42(24)16-25(43)40-23(14-18-12-19(32)15-20(33)13-18)27-21(8-5-11-39-27)30(34)10-3-2-7-22(30)29(38)44/h2-3,5,7-8,10-13,15,17,22-23H,4,6,9,14,16H2,1H3,(H2,38,44)(H,40,43)/t17?,22?,23-,30?/m0/s1.
What are the key properties of 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 617.59 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 118352884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).