7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide

C33H26Cl3F3N4O3 — CID 170381072

IUPAC7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide
SMILESCC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)c2cccc(F)c2)nc(-c2ccc(F)c(Cl)c2Cl)c1F
InChIInChI=1S/C33H26Cl3F3N4O3/c1-32(2,45)22-13-25(41-30(28(22)39)21-8-9-24(38)27(36)26(21)35)33(46,18-4-3-5-19(37)12-18)15-40-31(44)16-10-17-14-43(20-6-7-20)42-29(17)23(34)11-16/h3-5,8-14,20,45-46H,6-7,15H2,1-2H3,(H,40,44)/t33-/m1/s1
InChIKeyXMUYSDYZUNBXHV-MGBGTMOVSA-N
MW689.95 g/mol
LogP7.70
Rot. Bonds8

About 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide

7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide (PubChem CID 170381072) has the molecular formula C33H26Cl3F3N4O3 and a molecular weight of 689.95 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide
PubChem CID170381072
Molecular FormulaC33H26Cl3F3N4O3
Molecular Weight689.95 g/mol
Exact Mass688.10
IUPAC Name7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide
SMILESCC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)c2cccc(F)c2)nc(-c2ccc(F)c(Cl)c2Cl)c1F
InChIInChI=1S/C33H26Cl3F3N4O3/c1-32(2,45)22-13-25(41-30(28(22)39)21-8-9-24(38)27(36)26(21)35)33(46,18-4-3-5-19(37)12-18)15-40-31(44)16-10-17-14-43(20-6-7-20)42-29(17)23(34)11-16/h3-5,8-14,20,45-46H,6-7,15H2,1-2H3,(H,40,44)/t33-/m1/s1
InChIKeyXMUYSDYZUNBXHV-MGBGTMOVSA-N
XLogP7.70
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.95
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide?
The IUPAC name of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide (CID 170381072) is 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide.
What is the SMILES notation for 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide?
The canonical SMILES for 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide is CC(C)(O)c1cc([C@@](O)(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)c2cccc(F)c2)nc(-c2ccc(F)c(Cl)c2Cl)c1F.
What is the InChIKey of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide?
The InChIKey is XMUYSDYZUNBXHV-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H26Cl3F3N4O3/c1-32(2,45)22-13-25(41-30(28(22)39)21-8-9-24(38)27(36)26(21)35)33(46,18-4-3-5-19(37)12-18)15-40-31(44)16-10-17-14-43(20-6-7-20)42-29(17)23(34)11-16/h3-5,8-14,20,45-46H,6-7,15H2,1-2H3,(H,40,44)/t33-/m1/s1.
What are the key properties of 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide?
7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide has a molecular weight of 689.95 g/mol, XLogP of 7.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-N-[(2S)-2-[6-(2,3-dichloro-4-fluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]indazole-5-carboxamide is sourced from PubChem (CID 170381072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).