5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C36H30F5N5O3 — CID 71186894

IUPAC5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)Oc3ccccc3)c3c2CCCC3)ccc1F
InChIInChI=1S/C36H30F5N5O3/c37-23-15-21(16-24(38)19-23)17-30(33-26(10-6-14-43-33)22-12-13-29(39)28(18-22)35(42)48)44-32(47)20-46-31-11-5-4-9-27(31)34(45-46)36(40,41)49-25-7-2-1-3-8-25/h1-3,6-8,10,12-16,18-19,30H,4-5,9,11,17,20H2,(H2,42,48)(H,44,47)
InChIKeyHOVTUJLHLWBIHN-UHFFFAOYSA-N
MW675.66 g/mol
LogP6.57
Rot. Bonds11

About 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186894) has the molecular formula C36H30F5N5O3 and a molecular weight of 675.66 g/mol. Its IUPAC name is 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71186894
Molecular FormulaC36H30F5N5O3
Molecular Weight675.66 g/mol
Exact Mass675.23
IUPAC Name5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)Oc3ccccc3)c3c2CCCC3)ccc1F
InChIInChI=1S/C36H30F5N5O3/c37-23-15-21(16-24(38)19-23)17-30(33-26(10-6-14-43-33)22-12-13-29(39)28(18-22)35(42)48)44-32(47)20-46-31-11-5-4-9-27(31)34(45-46)36(40,41)49-25-7-2-1-3-8-25/h1-3,6-8,10,12-16,18-19,30H,4-5,9,11,17,20H2,(H2,42,48)(H,44,47)
InChIKeyHOVTUJLHLWBIHN-UHFFFAOYSA-N
XLogP6.57
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186894) is 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)Oc3ccccc3)c3c2CCCC3)ccc1F.
What is the InChIKey of 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is HOVTUJLHLWBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F5N5O3/c37-23-15-21(16-24(38)19-23)17-30(33-26(10-6-14-43-33)22-12-13-29(39)28(18-22)35(42)48)44-32(47)20-46-31-11-5-4-9-27(31)34(45-46)36(40,41)49-25-7-2-1-3-8-25/h1-3,6-8,10,12-16,18-19,30H,4-5,9,11,17,20H2,(H2,42,48)(H,44,47).
What are the key properties of 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 675.66 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).