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

C18H16Cl2F2N4O3S — CID 134362007

IUPAC[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESNc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CC(F)(F)C[C@H]4CO)cc3Cl)c(Cl)c12
InChIInChI=1S/C18H16Cl2F2N4O3S/c19-13-5-10(30(28,29)26-8-18(21,22)6-9(26)7-27)1-2-11(13)12-3-4-14-15(16(12)20)17(23)25-24-14/h1-5,9,27H,6-8H2,(H3,23,24,25)/t9-/m0/s1
InChIKeyMPYSUNSEOQZRQD-VIFPVBQESA-N
MW477.32 g/mol
LogP3.51
Rot. Bonds4

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

[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 134362007) has the molecular formula C18H16Cl2F2N4O3S and a molecular weight of 477.32 g/mol. Its IUPAC name is [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID134362007
Molecular FormulaC18H16Cl2F2N4O3S
Molecular Weight477.32 g/mol
Exact Mass476.03
IUPAC Name[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESNc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CC(F)(F)C[C@H]4CO)cc3Cl)c(Cl)c12
InChIInChI=1S/C18H16Cl2F2N4O3S/c19-13-5-10(30(28,29)26-8-18(21,22)6-9(26)7-27)1-2-11(13)12-3-4-14-15(16(12)20)17(23)25-24-14/h1-5,9,27H,6-8H2,(H3,23,24,25)/t9-/m0/s1
InChIKeyMPYSUNSEOQZRQD-VIFPVBQESA-N
XLogP3.51
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362385
[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362223
6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile
CID 134367355
1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide
CID 134362219
[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 157074097
4-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-3-chloro-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 134367091
1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol
CID 134362215
4-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-3-chloro-N-(3-hydroxycyclopentyl)benzenesulfonamide
CID 134367259
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-ethyl-3-hydroxycyclobutyl)-3-methylbenzenesulfonamide
CID 134362264
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-hydroxy-1-methylcyclobutyl)-3-methylbenzenesulfonamide
CID 134362198
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (CID 134362007) is [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is Nc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CC(F)(F)C[C@H]4CO)cc3Cl)c(Cl)c12.
What is the InChIKey of [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is MPYSUNSEOQZRQD-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16Cl2F2N4O3S/c19-13-5-10(30(28,29)26-8-18(21,22)6-9(26)7-27)1-2-11(13)12-3-4-14-15(16(12)20)17(23)25-24-14/h1-5,9,27H,6-8H2,(H3,23,24,25)/t9-/m0/s1.
What are the key properties of [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
[(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 477.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-chlorophenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 134362007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).