1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol

C21H22ClF2N3O — CID 155058001

IUPAC1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol
SMILESCN(Cc1cccc2[nH]ncc12)C(CC1CC1)C(O)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H22ClF2N3O/c1-27(11-13-3-2-4-18-15(13)10-25-26-18)19(7-12-5-6-12)21(28)20-16(23)8-14(22)9-17(20)24/h2-4,8-10,12,19,21,28H,5-7,11H2,1H3,(H,25,26)
InChIKeyJCXXPXUJHXBSEL-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.83
Rot. Bonds7

About 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol

1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol (PubChem CID 155058001) has the molecular formula C21H22ClF2N3O and a molecular weight of 405.88 g/mol. Its IUPAC name is 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol
PubChem CID155058001
Molecular FormulaC21H22ClF2N3O
Molecular Weight405.88 g/mol
Exact Mass405.14
IUPAC Name1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol
SMILESCN(Cc1cccc2[nH]ncc12)C(CC1CC1)C(O)c1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H22ClF2N3O/c1-27(11-13-3-2-4-18-15(13)10-25-26-18)19(7-12-5-6-12)21(28)20-16(23)8-14(22)9-17(20)24/h2-4,8-10,12,19,21,28H,5-7,11H2,1H3,(H,25,26)
InChIKeyJCXXPXUJHXBSEL-UHFFFAOYSA-N
XLogP4.83
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol?
The IUPAC name of 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol (CID 155058001) is 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol.
What is the SMILES notation for 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol?
The canonical SMILES for 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol is CN(Cc1cccc2[nH]ncc12)C(CC1CC1)C(O)c1c(F)cc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol?
The InChIKey is JCXXPXUJHXBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O/c1-27(11-13-3-2-4-18-15(13)10-25-26-18)19(7-12-5-6-12)21(28)20-16(23)8-14(22)9-17(20)24/h2-4,8-10,12,19,21,28H,5-7,11H2,1H3,(H,25,26).
What are the key properties of 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol?
1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol has a molecular weight of 405.88 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,6-difluorophenyl)-3-cyclopropyl-2-[1H-indazol-4-ylmethyl(methyl)amino]propan-1-ol is sourced from PubChem (CID 155058001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).