1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid

C30H30F3N5O6S — CID 44581455

IUPAC1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O4S.C2HF3O2/c1-19-29-15-17-31(19)18-28(13-14-28)20-4-6-21(7-5-20)32-16-12-24-25(27(32)34)33(30-26(24)38(3,35)36)22-8-10-23(37-2)11-9-22;3-2(4,5)1(6)7/h4-11,15,17H,12-14,16,18H2,1-3H3;(H,6,7)
InChIKeyVWXCZEUBFSGONS-UHFFFAOYSA-N
MW645.66 g/mol
LogP4.36
Rot. Bonds7

About 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid

1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 44581455) has the molecular formula C30H30F3N5O6S and a molecular weight of 645.66 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid
PubChem CID44581455
Molecular FormulaC30H30F3N5O6S
Molecular Weight645.66 g/mol
Exact Mass645.19
IUPAC Name1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N5O4S.C2HF3O2/c1-19-29-15-17-31(19)18-28(13-14-28)20-4-6-21(7-5-20)32-16-12-24-25(27(32)34)33(30-26(24)38(3,35)36)22-8-10-23(37-2)11-9-22;3-2(4,5)1(6)7/h4-11,15,17H,12-14,16,18H2,1-3H3;(H,6,7)
InChIKeyVWXCZEUBFSGONS-UHFFFAOYSA-N
XLogP4.36
TPSA136.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.66
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid (CID 44581455) is 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid is COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is VWXCZEUBFSGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S.C2HF3O2/c1-19-29-15-17-31(19)18-28(13-14-28)20-4-6-21(7-5-20)32-16-12-24-25(27(32)34)33(30-26(24)38(3,35)36)22-8-10-23(37-2)11-9-22;3-2(4,5)1(6)7/h4-11,15,17H,12-14,16,18H2,1-3H3;(H,6,7).
What are the key properties of 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 645.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6-[4-[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]phenyl]-3-methylsulfonyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44581455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).