5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H25F6N5O3 — CID 86719851

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3O)ccc1F
InChIInChI=1S/C30H25F6N5O3/c31-17-9-15(10-18(32)13-17)11-22(27-19(3-2-8-38-27)16-6-7-21(33)20(12-16)29(37)44)39-25(43)14-41-23-4-1-5-24(42)26(23)28(40-41)30(34,35)36/h2-3,6-10,12-13,22,24,42H,1,4-5,11,14H2,(H2,37,44)(H,39,43)/t22-,24?/m0/s1
InChIKeyQAILKGPCWRXMKV-OWJIYDKWSA-N
MW617.55 g/mol
LogP4.95
Rot. Bonds8

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 86719851) has the molecular formula C30H25F6N5O3 and a molecular weight of 617.55 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID86719851
Molecular FormulaC30H25F6N5O3
Molecular Weight617.55 g/mol
Exact Mass617.19
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3O)ccc1F
InChIInChI=1S/C30H25F6N5O3/c31-17-9-15(10-18(32)13-17)11-22(27-19(3-2-8-38-27)16-6-7-21(33)20(12-16)29(37)44)39-25(43)14-41-23-4-1-5-24(42)26(23)28(40-41)30(34,35)36/h2-3,6-10,12-13,22,24,42H,1,4-5,11,14H2,(H2,37,44)(H,39,43)/t22-,24?/m0/s1
InChIKeyQAILKGPCWRXMKV-OWJIYDKWSA-N
XLogP4.95
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.55
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 86719851) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3O)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is QAILKGPCWRXMKV-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H25F6N5O3/c31-17-9-15(10-18(32)13-17)11-22(27-19(3-2-8-38-27)16-6-7-21(33)20(12-16)29(37)44)39-25(43)14-41-23-4-1-5-24(42)26(23)28(40-41)30(34,35)36/h2-3,6-10,12-13,22,24,42H,1,4-5,11,14H2,(H2,37,44)(H,39,43)/t22-,24?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 617.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 86719851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).