(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol

C22H22F5N3O3S — CID 166891079

IUPAC(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol
SMILESO=S(=O)(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@@H](CO)C(F)F
InChIInChI=1S/C22H22F5N3O3S/c23-14-3-1-12(2-4-14)20-19(16-7-15(24)8-17(25)21(16)29-20)13-5-11(6-13)9-28-34(32,33)30-18(10-31)22(26)27/h1-4,7-8,11,13,18,22,28-31H,5-6,9-10H2/t11?,13?,18-/m0/s1
InChIKeyXQJBUHTUPXYMHJ-LPSAFJIBSA-N
MW503.49 g/mol
LogP3.80
Rot. Bonds9

About (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol

(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol (PubChem CID 166891079) has the molecular formula C22H22F5N3O3S and a molecular weight of 503.49 g/mol. Its IUPAC name is (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol
PubChem CID166891079
Molecular FormulaC22H22F5N3O3S
Molecular Weight503.49 g/mol
Exact Mass503.13
IUPAC Name(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol
SMILESO=S(=O)(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@@H](CO)C(F)F
InChIInChI=1S/C22H22F5N3O3S/c23-14-3-1-12(2-4-14)20-19(16-7-15(24)8-17(25)21(16)29-20)13-5-11(6-13)9-28-34(32,33)30-18(10-31)22(26)27/h1-4,7-8,11,13,18,22,28-31H,5-6,9-10H2/t11?,13?,18-/m0/s1
InChIKeyXQJBUHTUPXYMHJ-LPSAFJIBSA-N
XLogP3.80
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol?
The IUPAC name of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol (CID 166891079) is (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol.
What is the SMILES notation for (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol?
The canonical SMILES for (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol is O=S(=O)(NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)N[C@@H](CO)C(F)F.
What is the InChIKey of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol?
The InChIKey is XQJBUHTUPXYMHJ-LPSAFJIBSA-N. The full InChI is InChI=1S/C22H22F5N3O3S/c23-14-3-1-12(2-4-14)20-19(16-7-15(24)8-17(25)21(16)29-20)13-5-11(6-13)9-28-34(32,33)30-18(10-31)22(26)27/h1-4,7-8,11,13,18,22,28-31H,5-6,9-10H2/t11?,13?,18-/m0/s1.
What are the key properties of (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol?
(2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol has a molecular weight of 503.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylsulfamoylamino]-3,3-difluoropropan-1-ol is sourced from PubChem (CID 166891079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).