7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide

C34H28ClF3N4O5 — CID 170380799

IUPAC7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide
SMILESCC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)c2ccccc2)nc(-c2ccc3c(c2)OC(F)(F)O3)c1F
InChIInChI=1S/C34H28ClF3N4O5/c1-32(2,44)23-15-27(40-30(28(23)36)18-8-11-25-26(14-18)47-34(37,38)46-25)33(45,21-6-4-3-5-7-21)17-39-31(43)19-12-20-16-42(22-9-10-22)41-29(20)24(35)13-19/h3-8,11-16,22,44-45H,9-10,17H2,1-2H3,(H,39,43)/t33-/m1/s1
InChIKeyPVQKTRYWZHQWGO-MGBGTMOVSA-N
MW665.07 g/mol
LogP6.44
Rot. Bonds8

About 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide

7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide (PubChem CID 170380799) has the molecular formula C34H28ClF3N4O5 and a molecular weight of 665.07 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide
PubChem CID170380799
Molecular FormulaC34H28ClF3N4O5
Molecular Weight665.07 g/mol
Exact Mass664.17
IUPAC Name7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide
SMILESCC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)c2ccccc2)nc(-c2ccc3c(c2)OC(F)(F)O3)c1F
InChIInChI=1S/C34H28ClF3N4O5/c1-32(2,44)23-15-27(40-30(28(23)36)18-8-11-25-26(14-18)47-34(37,38)46-25)33(45,21-6-4-3-5-7-21)17-39-31(43)19-12-20-16-42(22-9-10-22)41-29(20)24(35)13-19/h3-8,11-16,22,44-45H,9-10,17H2,1-2H3,(H,39,43)/t33-/m1/s1
InChIKeyPVQKTRYWZHQWGO-MGBGTMOVSA-N
XLogP6.44
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.07
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide?
The IUPAC name of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide (CID 170380799) is 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide?
The canonical SMILES for 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide is CC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)c2ccccc2)nc(-c2ccc3c(c2)OC(F)(F)O3)c1F.
What is the InChIKey of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide?
The InChIKey is PVQKTRYWZHQWGO-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H28ClF3N4O5/c1-32(2,44)23-15-27(40-30(28(23)36)18-8-11-25-26(14-18)47-34(37,38)46-25)33(45,21-6-4-3-5-7-21)17-39-31(43)19-12-20-16-42(22-9-10-22)41-29(20)24(35)13-19/h3-8,11-16,22,44-45H,9-10,17H2,1-2H3,(H,39,43)/t33-/m1/s1.
What are the key properties of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide?
7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide has a molecular weight of 665.07 g/mol, XLogP of 6.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]indazole-5-carboxamide is sourced from PubChem (CID 170380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).