1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol

C19H25ClFN3O3S — CID 134373990

IUPAC1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol
SMILESCC(C)(C1CC2CC[C@@H](C1)N2S(C)(=O)=O)C(O)c1c(F)c(Cl)cc2cn[nH]c12
InChIInChI=1S/C19H25ClFN3O3S/c1-19(2,11-7-12-4-5-13(8-11)24(12)28(3,26)27)18(25)15-16(21)14(20)6-10-9-22-23-17(10)15/h6,9,11-13,18,25H,4-5,7-8H2,1-3H3,(H,22,23)/t11?,12-,13?,18?/m0/s1
InChIKeyXSBNRKAQVNMJBI-UCASBVRLSA-N
MW429.95 g/mol
LogP3.62
Rot. Bonds4

About 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol

1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol (PubChem CID 134373990) has the molecular formula C19H25ClFN3O3S and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol
PubChem CID134373990
Molecular FormulaC19H25ClFN3O3S
Molecular Weight429.95 g/mol
Exact Mass429.13
IUPAC Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol
SMILESCC(C)(C1CC2CC[C@@H](C1)N2S(C)(=O)=O)C(O)c1c(F)c(Cl)cc2cn[nH]c12
InChIInChI=1S/C19H25ClFN3O3S/c1-19(2,11-7-12-4-5-13(8-11)24(12)28(3,26)27)18(25)15-16(21)14(20)6-10-9-22-23-17(10)15/h6,9,11-13,18,25H,4-5,7-8H2,1-3H3,(H,22,23)/t11?,12-,13?,18?/m0/s1
InChIKeyXSBNRKAQVNMJBI-UCASBVRLSA-N
XLogP3.62
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol?
The IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol (CID 134373990) is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol?
The canonical SMILES for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol is CC(C)(C1CC2CC[C@@H](C1)N2S(C)(=O)=O)C(O)c1c(F)c(Cl)cc2cn[nH]c12.
What is the InChIKey of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol?
The InChIKey is XSBNRKAQVNMJBI-UCASBVRLSA-N. The full InChI is InChI=1S/C19H25ClFN3O3S/c1-19(2,11-7-12-4-5-13(8-11)24(12)28(3,26)27)18(25)15-16(21)14(20)6-10-9-22-23-17(10)15/h6,9,11-13,18,25H,4-5,7-8H2,1-3H3,(H,22,23)/t11?,12-,13?,18?/m0/s1.
What are the key properties of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol?
1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol has a molecular weight of 429.95 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-[(5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol is sourced from PubChem (CID 134373990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).