[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

C46H50F10N8O3 — CID 131966400

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESCC(C)(C)CN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)C(C4OCC4N4CCc5[nH]nc(C(=O)N6CCC(c7ccc(F)c(F)c7C(F)(F)F)CC6)c5C4)C3)c2C1
InChIInChI=1S/C46H50F10N8O3/c1-44(2,3)22-61-13-11-32-28(18-61)39(59-57-32)43(66)64-16-10-25(26-5-7-31(48)38(50)36(26)46(54,55)56)27(19-64)41-34(21-67-41)63-17-12-33-29(20-63)40(60-58-33)42(65)62-14-8-23(9-15-62)24-4-6-30(47)37(49)35(24)45(51,52)53/h4-7,23,25,27,34,41H,8-22H2,1-3H3,(H,57,59)(H,58,60)
InChIKeySTCKIVOMXRKVBR-UHFFFAOYSA-N
MW952.94 g/mol
LogP8.22
Rot. Bonds7

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (PubChem CID 131966400) has the molecular formula C46H50F10N8O3 and a molecular weight of 952.94 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
PubChem CID131966400
Molecular FormulaC46H50F10N8O3
Molecular Weight952.94 g/mol
Exact Mass952.38
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESCC(C)(C)CN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)C(C4OCC4N4CCc5[nH]nc(C(=O)N6CCC(c7ccc(F)c(F)c7C(F)(F)F)CC6)c5C4)C3)c2C1
InChIInChI=1S/C46H50F10N8O3/c1-44(2,3)22-61-13-11-32-28(18-61)39(59-57-32)43(66)64-16-10-25(26-5-7-31(48)38(50)36(26)46(54,55)56)27(19-64)41-34(21-67-41)63-17-12-33-29(20-63)40(60-58-33)42(65)62-14-8-23(9-15-62)24-4-6-30(47)37(49)35(24)45(51,52)53/h4-7,23,25,27,34,41H,8-22H2,1-3H3,(H,57,59)(H,58,60)
InChIKeySTCKIVOMXRKVBR-UHFFFAOYSA-N
XLogP8.22
TPSA113.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.94
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (CID 131966400) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is CC(C)(C)CN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)C(C4OCC4N4CCc5[nH]nc(C(=O)N6CCC(c7ccc(F)c(F)c7C(F)(F)F)CC6)c5C4)C3)c2C1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The InChIKey is STCKIVOMXRKVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F10N8O3/c1-44(2,3)22-61-13-11-32-28(18-61)39(59-57-32)43(66)64-16-10-25(26-5-7-31(48)38(50)36(26)46(54,55)56)27(19-64)41-34(21-67-41)63-17-12-33-29(20-63)40(60-58-33)42(65)62-14-8-23(9-15-62)24-4-6-30(47)37(49)35(24)45(51,52)53/h4-7,23,25,27,34,41H,8-22H2,1-3H3,(H,57,59)(H,58,60).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone has a molecular weight of 952.94 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]oxetan-2-yl]piperidin-1-yl]-[5-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is sourced from PubChem (CID 131966400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).