[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

C19H19ClF2N4O3S — CID 134362385

IUPAC[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)CC2CO)ccc1-c1ccc2[nH]nc(N)c2c1Cl
InChIInChI=1S/C19H19ClF2N4O3S/c1-10-6-12(30(28,29)26-9-19(21,22)7-11(26)8-27)2-3-13(10)14-4-5-15-16(17(14)20)18(23)25-24-15/h2-6,11,27H,7-9H2,1H3,(H3,23,24,25)
InChIKeyJTMBJJAVYKJCMG-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.16
Rot. Bonds4

About [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 134362385) has the molecular formula C19H19ClF2N4O3S and a molecular weight of 456.90 g/mol. Its IUPAC name is [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID134362385
Molecular FormulaC19H19ClF2N4O3S
Molecular Weight456.90 g/mol
Exact Mass456.08
IUPAC Name[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)CC2CO)ccc1-c1ccc2[nH]nc(N)c2c1Cl
InChIInChI=1S/C19H19ClF2N4O3S/c1-10-6-12(30(28,29)26-9-19(21,22)7-11(26)8-27)2-3-13(10)14-4-5-15-16(17(14)20)18(23)25-24-15/h2-6,11,27H,7-9H2,1H3,(H3,23,24,25)
InChIKeyJTMBJJAVYKJCMG-UHFFFAOYSA-N
XLogP3.16
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (CID 134362385) is [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is Cc1cc(S(=O)(=O)N2CC(F)(F)CC2CO)ccc1-c1ccc2[nH]nc(N)c2c1Cl.
What is the InChIKey of [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is JTMBJJAVYKJCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3S/c1-10-6-12(30(28,29)26-9-19(21,22)7-11(26)8-27)2-3-13(10)14-4-5-15-16(17(14)20)18(23)25-24-15/h2-6,11,27H,7-9H2,1H3,(H3,23,24,25).
What are the key properties of [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 456.90 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 134362385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).