1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C30H31F2N7O2 — CID 176798171

IUPAC1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)NCC32CC(C)(O)C2)cc(C)c1F
InChIInChI=1S/C30H31F2N7O2/c1-16-10-19(11-17(2)24(16)31)39-27(23-18(3)33-15-30(26(23)35-39)13-29(4,41)14-30)38-9-8-37(28(38)40)22-7-6-21-20(25(22)32)12-34-36(21)5/h6-12,18,33,41H,13-15H2,1-5H3/t18-,29?,30?/m0/s1
InChIKeyQTNAGDPVMGCXAJ-OBVDCYSISA-N
MW559.62 g/mol
LogP4.04
Rot. Bonds3

About 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 176798171) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
PubChem CID176798171
Molecular FormulaC30H31F2N7O2
Molecular Weight559.62 g/mol
Exact Mass559.25
IUPAC Name1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)NCC32CC(C)(O)C2)cc(C)c1F
InChIInChI=1S/C30H31F2N7O2/c1-16-10-19(11-17(2)24(16)31)39-27(23-18(3)33-15-30(26(23)35-39)13-29(4,41)14-30)38-9-8-37(28(38)40)22-7-6-21-20(25(22)32)12-34-36(21)5/h6-12,18,33,41H,13-15H2,1-5H3/t18-,29?,30?/m0/s1
InChIKeyQTNAGDPVMGCXAJ-OBVDCYSISA-N
XLogP4.04
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one with MolForge

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Related Compounds

1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177359011
1-(4-fluoro-1-methylindazol-5-yl)-3-[(4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 139328413
1-(4-fluoro-1-methylindazol-5-yl)-3-[(4S)-2-(4-fluoro-3-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one;hydrochloride
CID 139328412
1-[(4S)-2-(3-ethenyl-4-fluoro-5-methylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177195687
1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 176644884
1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177288991
1-[(7S)-7-fluoro-2-(4-fluoro-3,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177359366
5-O-benzyl 1-O'-tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-1',5-dicarboxylate
CID 176798277
tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 177289059
3-[(1S,2S)-1-[2-[(4S)-3'-amino-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-5-carbonyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176798055
3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-6-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carbonyl]pyrrolo[1,2-b]pyridazin-5-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176798081
(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,3'-pyrrolidine]-1'-carbaldehyde
CID 176798100

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 176798171) is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)NCC32CC(C)(O)C2)cc(C)c1F.
What is the InChIKey of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is QTNAGDPVMGCXAJ-OBVDCYSISA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-16-10-19(11-17(2)24(16)31)39-27(23-18(3)33-15-30(26(23)35-39)13-29(4,41)14-30)38-9-8-37(28(38)40)22-7-6-21-20(25(22)32)12-34-36(21)5/h6-12,18,33,41H,13-15H2,1-5H3/t18-,29?,30?/m0/s1.
What are the key properties of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 559.62 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 176798171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).