3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine

C26H26F5N7 — CID 171503497

IUPAC3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cnnc1[C@@H](c1cccc(-c2n[nH]c3c(CN4C[C@@H](F)[C@@H](F)C4)nc(C(F)(F)F)cc23)c1)C1CCC1
InChIInChI=1S/C26H26F5N7/c1-37-13-32-36-25(37)22(14-4-2-5-14)15-6-3-7-16(8-15)23-17-9-21(26(29,30)31)33-20(24(17)35-34-23)12-38-10-18(27)19(28)11-38/h3,6-9,13-14,18-19,22H,2,4-5,10-12H2,1H3,(H,34,35)/t18-,19+,22-/m1/s1
InChIKeyVUQCLPLBIHZPRP-XQBPLPMBSA-N
MW531.53 g/mol
LogP5.20
Rot. Bonds6

About 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine

3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 171503497) has the molecular formula C26H26F5N7 and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID171503497
Molecular FormulaC26H26F5N7
Molecular Weight531.53 g/mol
Exact Mass531.22
IUPAC Name3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cnnc1[C@@H](c1cccc(-c2n[nH]c3c(CN4C[C@@H](F)[C@@H](F)C4)nc(C(F)(F)F)cc23)c1)C1CCC1
InChIInChI=1S/C26H26F5N7/c1-37-13-32-36-25(37)22(14-4-2-5-14)15-6-3-7-16(8-15)23-17-9-21(26(29,30)31)33-20(24(17)35-34-23)12-38-10-18(27)19(28)11-38/h3,6-9,13-14,18-19,22H,2,4-5,10-12H2,1H3,(H,34,35)/t18-,19+,22-/m1/s1
InChIKeyVUQCLPLBIHZPRP-XQBPLPMBSA-N
XLogP5.20
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine with MolForge

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Related Compounds

trans-(1R,2R)-2-[[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]methylamino]cyclopentan-1-ol
CID 171503363
(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine
CID 171503440
(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]-N-ethylethanamine
CID 171503760
(1S)-2-[[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]cyclopentan-1-ol
CID 171503400
(1S)-2-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]cyclopentan-1-ol
CID 171503278
3-[[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]cyclobutan-1-ol
CID 171503389
[(2S)-1-[(1R)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]azetidin-2-yl]methanol
CID 171503458
cis-(1S,3R)-3-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]cyclopentan-1-ol
CID 171503548
(2S)-1-[[(1S)-1-[3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-cyclopropyl-1H-pyrazolo[3,4-c]pyridin-7-yl]ethyl]amino]propan-2-ol
CID 171503664
2-[3-[7-(azetidin-1-ylmethyl)-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-2-cyclobutyl-N-methanimidoyl-N-methylethanimidamide
CID 171503300
3-[(3-bromophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
CID 155435209
(1R)-3,3-difluoro-N-[[3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-7-yl]methyl]cyclopentan-1-amine
CID 171503377

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine (CID 171503497) is 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine is Cn1cnnc1[C@@H](c1cccc(-c2n[nH]c3c(CN4C[C@@H](F)[C@@H](F)C4)nc(C(F)(F)F)cc23)c1)C1CCC1.
What is the InChIKey of 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is VUQCLPLBIHZPRP-XQBPLPMBSA-N. The full InChI is InChI=1S/C26H26F5N7/c1-37-13-32-36-25(37)22(14-4-2-5-14)15-6-3-7-16(8-15)23-17-9-21(26(29,30)31)33-20(24(17)35-34-23)12-38-10-18(27)19(28)11-38/h3,6-9,13-14,18-19,22H,2,4-5,10-12H2,1H3,(H,34,35)/t18-,19+,22-/m1/s1.
What are the key properties of 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine?
3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 531.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-7-[[(3S,4R)-3,4-difluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 171503497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).