N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide

C21H17F4N5O2S — CID 168945195

IUPACN-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide
SMILESNc1n[nH]c2ccnc(-c3ccc(NS(=O)CC(F)(F)F)c(OCc4ccc(F)cc4)c3)c12
InChIInChI=1S/C21H17F4N5O2S/c22-14-4-1-12(2-5-14)10-32-17-9-13(3-6-15(17)30-33(31)11-21(23,24)25)19-18-16(7-8-27-19)28-29-20(18)26/h1-9,30H,10-11H2,(H3,26,28,29)
InChIKeyKYTFWTNKBOVWLB-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.56
Rot. Bonds7

About N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide

N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide (PubChem CID 168945195) has the molecular formula C21H17F4N5O2S and a molecular weight of 479.46 g/mol. Its IUPAC name is N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide.

Molecular Properties

Compound NameN-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide
PubChem CID168945195
Molecular FormulaC21H17F4N5O2S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC NameN-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide
SMILESNc1n[nH]c2ccnc(-c3ccc(NS(=O)CC(F)(F)F)c(OCc4ccc(F)cc4)c3)c12
InChIInChI=1S/C21H17F4N5O2S/c22-14-4-1-12(2-5-14)10-32-17-9-13(3-6-15(17)30-33(31)11-21(23,24)25)19-18-16(7-8-27-19)28-29-20(18)26/h1-9,30H,10-11H2,(H3,26,28,29)
InChIKeyKYTFWTNKBOVWLB-UHFFFAOYSA-N
XLogP4.56
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-amino-1H-indazol-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]ethanesulfinamide
CID 168945299
N-[4-(4-amino-7-methylfuro[3,2-c]pyridin-3-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfinamide
CID 168946023
4-[(4-methylphenyl)methoxy]-1H-indazol-3-amine
CID 11708630
4-phenylmethoxy-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 90462189
4-[4-(5-tert-butyl-2-methoxyphenyl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 173164263
3-[4-(difluoromethylsulfanylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1,7-dimethylpyrazolo[4,5-c]pyridin-4-amine
CID 168945147
N-[4-amino-3-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]acetamide
CID 168945293
1-tert-butyl-3-[4-(difluoromethylsulfinylamino)-3-[(4-fluorophenyl)methoxy]phenyl]-N-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrazole-4-carboxamide
CID 168945644
4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
CID 110187327
1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea
CID 174492200
4-bromo-1H-pyrazolo[4,3-c]pyridin-3-amine
CID 58380762
6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-1H-indazol-3-amine
CID 126716670

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide?
The IUPAC name of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide (CID 168945195) is N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide.
What is the SMILES notation for N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide?
The canonical SMILES for N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide is Nc1n[nH]c2ccnc(-c3ccc(NS(=O)CC(F)(F)F)c(OCc4ccc(F)cc4)c3)c12.
What is the InChIKey of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide?
The InChIKey is KYTFWTNKBOVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O2S/c22-14-4-1-12(2-5-14)10-32-17-9-13(3-6-15(17)30-33(31)11-21(23,24)25)19-18-16(7-8-27-19)28-29-20(18)26/h1-9,30H,10-11H2,(H3,26,28,29).
What are the key properties of N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide?
N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide has a molecular weight of 479.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanesulfinamide is sourced from PubChem (CID 168945195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).