6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid

C29H21F5N4O6 — CID 135331437

IUPAC6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cn2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F5N4O6/c1-37(17-9-10-20-22(13-17)44-29(33,34)43-20)26(39)15-4-2-5-18(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-21(24)42-23-11-8-16(14-35-23)27(40)41/h2,4-5,8-14,21H,3,6-7H2,1H3,(H,40,41)/t21-/m0/s1
InChIKeyPCYCNCZXMCEGRA-NRFANRHFSA-N
MW616.50 g/mol
LogP6.04
Rot. Bonds6

About 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid

6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid (PubChem CID 135331437) has the molecular formula C29H21F5N4O6 and a molecular weight of 616.50 g/mol. Its IUPAC name is 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid
PubChem CID135331437
Molecular FormulaC29H21F5N4O6
Molecular Weight616.50 g/mol
Exact Mass616.14
IUPAC Name6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid
SMILESCN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cn2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C29H21F5N4O6/c1-37(17-9-10-20-22(13-17)44-29(33,34)43-20)26(39)15-4-2-5-18(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-21(24)42-23-11-8-16(14-35-23)27(40)41/h2,4-5,8-14,21H,3,6-7H2,1H3,(H,40,41)/t21-/m0/s1
InChIKeyPCYCNCZXMCEGRA-NRFANRHFSA-N
XLogP6.04
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid (CID 135331437) is 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c3c2[C@@H](Oc2ccc(C(=O)O)cn2)CCC3)c1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?
The InChIKey is PCYCNCZXMCEGRA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H21F5N4O6/c1-37(17-9-10-20-22(13-17)44-29(33,34)43-20)26(39)15-4-2-5-18(12-15)38-24-19(25(36-38)28(30,31)32)6-3-7-21(24)42-23-11-8-16(14-35-23)27(40)41/h2,4-5,8-14,21H,3,6-7H2,1H3,(H,40,41)/t21-/m0/s1.
What are the key properties of 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid?
6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid has a molecular weight of 616.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 135331437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).