(6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

C29H31F5N4O3 — CID 167145295

IUPAC(6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)(NC(=O)[C@@H]1CCc2c(-c3cccc(OC(F)F)c3)nn(C3CCOCC3)c2C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H31F5N4O3/c1-28(2,19-7-9-24(35-16-19)29(32,33)34)36-26(39)18-6-8-22-23(15-18)38(20-10-12-40-13-11-20)37-25(22)17-4-3-5-21(14-17)41-27(30)31/h3-5,7,9,14,16,18,20,27H,6,8,10-13,15H2,1-2H3,(H,36,39)/t18-/m1/s1
InChIKeyTWBVLEXIZIIIFU-GOSISDBHSA-N
MW578.58 g/mol
LogP6.07
Rot. Bonds7

About (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 167145295) has the molecular formula C29H31F5N4O3 and a molecular weight of 578.58 g/mol. Its IUPAC name is (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID167145295
Molecular FormulaC29H31F5N4O3
Molecular Weight578.58 g/mol
Exact Mass578.23
IUPAC Name(6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)(NC(=O)[C@@H]1CCc2c(-c3cccc(OC(F)F)c3)nn(C3CCOCC3)c2C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H31F5N4O3/c1-28(2,19-7-9-24(35-16-19)29(32,33)34)36-26(39)18-6-8-22-23(15-18)38(20-10-12-40-13-11-20)37-25(22)17-4-3-5-21(14-17)41-27(30)31/h3-5,7,9,14,16,18,20,27H,6,8,10-13,15H2,1-2H3,(H,36,39)/t18-/m1/s1
InChIKeyTWBVLEXIZIIIFU-GOSISDBHSA-N
XLogP6.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 167145295) is (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)(NC(=O)[C@@H]1CCc2c(-c3cccc(OC(F)F)c3)nn(C3CCOCC3)c2C1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is TWBVLEXIZIIIFU-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31F5N4O3/c1-28(2,19-7-9-24(35-16-19)29(32,33)34)36-26(39)18-6-8-22-23(15-18)38(20-10-12-40-13-11-20)37-25(22)17-4-3-5-21(14-17)41-27(30)31/h3-5,7,9,14,16,18,20,27H,6,8,10-13,15H2,1-2H3,(H,36,39)/t18-/m1/s1.
What are the key properties of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(oxan-4-yl)-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 167145295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).