CID 168946577

C31H32CsF3N7O7S — CID 168946577

IUPAC—
SMILESCC(Oc1cc(-c2nn(C)c3c(-c4cnn(CCOCCOCC(=O)O)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.[Cs]
InChIInChI=1S/C31H32F3N7O7S.Cs/c1-18(19-3-6-22(32)7-4-19)48-25-13-20(5-8-24(25)39-49(44,45)31(33)34)28-27-29(40(2)38-28)23(15-36-30(27)35)21-14-37-41(16-21)9-10-46-11-12-47-17-26(42)43;/h3-8,13-16,18,31,39H,9-12,17H2,1-2H3,(H2,35,36)(H,42,43);
InChIKeyAYUUISIBOPJXKN-UHFFFAOYSA-N
MW836.60 g/mol
LogP4.06
Rot. Bonds16

About CID 168946577

CID 168946577 (PubChem CID 168946577) has the molecular formula C31H32CsF3N7O7S and a molecular weight of 836.60 g/mol.

Molecular Properties

Compound NameCID 168946577
PubChem CID168946577
Molecular FormulaC31H32CsF3N7O7S
Molecular Weight836.60 g/mol
Exact Mass836.11
IUPAC Name—
SMILESCC(Oc1cc(-c2nn(C)c3c(-c4cnn(CCOCCOCC(=O)O)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.[Cs]
InChIInChI=1S/C31H32F3N7O7S.Cs/c1-18(19-3-6-22(32)7-4-19)48-25-13-20(5-8-24(25)39-49(44,45)31(33)34)28-27-29(40(2)38-28)23(15-36-30(27)35)21-14-37-41(16-21)9-10-46-11-12-47-17-26(42)43;/h3-8,13-16,18,31,39H,9-12,17H2,1-2H3,(H2,35,36)(H,42,43);
InChIKeyAYUUISIBOPJXKN-UHFFFAOYSA-N
XLogP4.06
TPSA185.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.60
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-1-methyl-7-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946093
2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid
CID 168946510
N-[4-[4-amino-7-(4-chlorophenyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682986
N-[4-(4-amino-1-methyl-7-pyridin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682952
N-[4-(4-amino-1-methyl-7-pyridin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682956
N-[4-[4-amino-7-(6-methoxy-3-pyridinyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946087
N-[4-[4-amino-1-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682966
N-[4-[4-amino-7-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946212
N-[4-[4-amino-1-methyl-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1R)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682997
N-[4-[4-amino-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946430
N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175683022
N-[4-[4-amino-1-methyl-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945218

Frequently Asked Questions

What is the IUPAC name of CID 168946577?
The IUPAC name of CID 168946577 (CID 168946577) is not available.
What is the SMILES notation for CID 168946577?
The canonical SMILES for CID 168946577 is CC(Oc1cc(-c2nn(C)c3c(-c4cnn(CCOCCOCC(=O)O)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.[Cs].
What is the InChIKey of CID 168946577?
The InChIKey is AYUUISIBOPJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O7S.Cs/c1-18(19-3-6-22(32)7-4-19)48-25-13-20(5-8-24(25)39-49(44,45)31(33)34)28-27-29(40(2)38-28)23(15-36-30(27)35)21-14-37-41(16-21)9-10-46-11-12-47-17-26(42)43;/h3-8,13-16,18,31,39H,9-12,17H2,1-2H3,(H2,35,36)(H,42,43);.
What are the key properties of CID 168946577?
CID 168946577 has a molecular weight of 836.60 g/mol, XLogP of 4.06, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168946577 is sourced from PubChem (CID 168946577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).