N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide

C21H28ClFN4O2S — CID 46899366

IUPACN-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide
SMILESO=S(=O)(CCCF)NCCn1cc2c(n1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C21H28ClFN4O2S/c22-18-5-3-17(4-6-18)21(8-1-9-21)20-19-16(7-11-24-20)15-27(26-19)13-12-25-30(28,29)14-2-10-23/h3-6,15,20,24-25H,1-2,7-14H2
InChIKeyAXUPZOVSLMPMHB-UHFFFAOYSA-N
MW455.00 g/mol
LogP3.12
Rot. Bonds9

About N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide

N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide (PubChem CID 46899366) has the molecular formula C21H28ClFN4O2S and a molecular weight of 455.00 g/mol. Its IUPAC name is N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide
PubChem CID46899366
Molecular FormulaC21H28ClFN4O2S
Molecular Weight455.00 g/mol
Exact Mass454.16
IUPAC NameN-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide
SMILESO=S(=O)(CCCF)NCCn1cc2c(n1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C21H28ClFN4O2S/c22-18-5-3-17(4-6-18)21(8-1-9-21)20-19-16(7-11-24-20)15-27(26-19)13-12-25-30(28,29)14-2-10-23/h3-6,15,20,24-25H,1-2,7-14H2
InChIKeyAXUPZOVSLMPMHB-UHFFFAOYSA-N
XLogP3.12
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide (CID 46899366) is N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide is O=S(=O)(CCCF)NCCn1cc2c(n1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.
What is the InChIKey of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is AXUPZOVSLMPMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O2S/c22-18-5-3-17(4-6-18)21(8-1-9-21)20-19-16(7-11-24-20)15-27(26-19)13-12-25-30(28,29)14-2-10-23/h3-6,15,20,24-25H,1-2,7-14H2.
What are the key properties of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide?
N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 455.00 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 46899366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).