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

C27H30F3N7O — CID 171503363

IUPACtrans-(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
SMILESCn1cnnc1[C@@H](c1cccc(-c2n[nH]c3c(CN[C@@H]4CCC[C@H]4O)nc(C(F)(F)F)cc23)c1)C1CCC1
InChIInChI=1S/C27H30F3N7O/c1-37-14-32-36-26(37)23(15-5-2-6-15)16-7-3-8-17(11-16)24-18-12-22(27(28,29)30)33-20(25(18)35-34-24)13-31-19-9-4-10-21(19)38/h3,7-8,11-12,14-15,19,21,23,31,38H,2,4-6,9-10,13H2,1H3,(H,34,35)/t19-,21-,23-/m1/s1
InChIKeyUADRPTIBPDRLMI-KJXAQDMKSA-N
MW525.58 g/mol
LogP4.71
Rot. Bonds7

About 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

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 (PubChem CID 171503363) has the molecular formula C27H30F3N7O and a molecular weight of 525.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID171503363
Molecular FormulaC27H30F3N7O
Molecular Weight525.58 g/mol
Exact Mass525.25
IUPAC Nametrans-(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
SMILESCn1cnnc1[C@@H](c1cccc(-c2n[nH]c3c(CN[C@@H]4CCC[C@H]4O)nc(C(F)(F)F)cc23)c1)C1CCC1
InChIInChI=1S/C27H30F3N7O/c1-37-14-32-36-26(37)23(15-5-2-6-15)16-7-3-8-17(11-16)24-18-12-22(27(28,29)30)33-20(25(18)35-34-24)13-31-19-9-4-10-21(19)38/h3,7-8,11-12,14-15,19,21,23,31,38H,2,4-6,9-10,13H2,1H3,(H,34,35)/t19-,21-,23-/m1/s1
InChIKeyUADRPTIBPDRLMI-KJXAQDMKSA-N
XLogP4.71
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnnc1[C@@H](c1cccc(-c2n[nH]c3c(CN[C@@H]4CCC[C@H]4O)nc(C(F)(F)F)cc23)c1)C1CCC1.
What is the InChIKey of 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?
The InChIKey is UADRPTIBPDRLMI-KJXAQDMKSA-N. The full InChI is InChI=1S/C27H30F3N7O/c1-37-14-32-36-26(37)23(15-5-2-6-15)16-7-3-8-17(11-16)24-18-12-22(27(28,29)30)33-20(25(18)35-34-24)13-31-19-9-4-10-21(19)38/h3,7-8,11-12,14-15,19,21,23,31,38H,2,4-6,9-10,13H2,1H3,(H,34,35)/t19-,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 525.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171503363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).