1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride

C29H31ClFN7O2 — CID 139328234

IUPAC1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5[C@@H]5CCOC5)c4)c2=O)[C@H](C)NCC3)cc(C)c1F.Cl
InChIInChI=1S/C29H30FN7O2.ClH/c1-17-12-23(13-18(2)27(17)30)37-28(26-19(3)31-8-6-24(26)33-37)35-10-9-34(29(35)38)21-4-5-25-20(14-21)15-32-36(25)22-7-11-39-16-22;/h4-5,9-10,12-15,19,22,31H,6-8,11,16H2,1-3H3;1H/t19-,22+;/m0./s1
InChIKeyDZXWRVJYINAWPT-MGBOEYOKSA-N
MW564.07 g/mol
LogP4.51
Rot. Bonds4

About 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride

1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride (PubChem CID 139328234) has the molecular formula C29H31ClFN7O2 and a molecular weight of 564.07 g/mol. Its IUPAC name is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride
PubChem CID139328234
Molecular FormulaC29H31ClFN7O2
Molecular Weight564.07 g/mol
Exact Mass563.22
IUPAC Name1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5[C@@H]5CCOC5)c4)c2=O)[C@H](C)NCC3)cc(C)c1F.Cl
InChIInChI=1S/C29H30FN7O2.ClH/c1-17-12-23(13-18(2)27(17)30)37-28(26-19(3)31-8-6-24(26)33-37)35-10-9-34(29(35)38)21-4-5-25-20(14-21)15-32-36(25)22-7-11-39-16-22;/h4-5,9-10,12-15,19,22,31H,6-8,11,16H2,1-3H3;1H/t19-,22+;/m0./s1
InChIKeyDZXWRVJYINAWPT-MGBOEYOKSA-N
XLogP4.51
TPSA83.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.07
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride?
The IUPAC name of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride (CID 139328234) is 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride?
The canonical SMILES for 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5[C@@H]5CCOC5)c4)c2=O)[C@H](C)NCC3)cc(C)c1F.Cl.
What is the InChIKey of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride?
The InChIKey is DZXWRVJYINAWPT-MGBOEYOKSA-N. The full InChI is InChI=1S/C29H30FN7O2.ClH/c1-17-12-23(13-18(2)27(17)30)37-28(26-19(3)31-8-6-24(26)33-37)35-10-9-34(29(35)38)21-4-5-25-20(14-21)15-32-36(25)22-7-11-39-16-22;/h4-5,9-10,12-15,19,22,31H,6-8,11,16H2,1-3H3;1H/t19-,22+;/m0./s1.
What are the key properties of 1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride?
1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride has a molecular weight of 564.07 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 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)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[1-[(3R)-oxolan-3-yl]indazol-5-yl]imidazol-2-one;hydrochloride is sourced from PubChem (CID 139328234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).