1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C30H29F3N4O2 — CID 44560383

IUPAC1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CNC(C)C)cc2)CC3)cc1
InChIInChI=1S/C30H29F3N4O2/c1-19(2)34-18-21-6-4-5-7-25(21)20-8-10-22(11-9-20)36-17-16-26-27(29(36)38)37(35-28(26)30(31,32)33)23-12-14-24(39-3)15-13-23/h4-15,19,34H,16-18H2,1-3H3
InChIKeyUYARATGFXGJSJJ-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.27
Rot. Bonds7

About 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 44560383) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID44560383
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CNC(C)C)cc2)CC3)cc1
InChIInChI=1S/C30H29F3N4O2/c1-19(2)34-18-21-6-4-5-7-25(21)20-8-10-22(11-9-20)36-17-16-26-27(29(36)38)37(35-28(26)30(31,32)33)23-12-14-24(39-3)15-13-23/h4-15,19,34H,16-18H2,1-3H3
InChIKeyUYARATGFXGJSJJ-UHFFFAOYSA-N
XLogP6.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The IUPAC name of 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 44560383) is 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The canonical SMILES for 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CNC(C)C)cc2)CC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is UYARATGFXGJSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-19(2)34-18-21-6-4-5-7-25(21)20-8-10-22(11-9-20)36-17-16-26-27(29(36)38)37(35-28(26)30(31,32)33)23-12-14-24(39-3)15-13-23/h4-15,19,34H,16-18H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 534.58 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 44560383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).