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

C45H45F13N8O2 — CID 139468244

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CC1CC1C1CN(C(=O)c3n[nH]c4c3CN(CCC(F)(F)F)CC4)CCC1c1ccc(F)c(F)c1C(F)(F)F)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C45H45F13N8O2/c46-31-3-1-24(35(37(31)48)44(53,54)55)22-5-13-65(14-6-22)41(67)39-30-20-64(12-9-34(30)60-61-39)18-23-17-27(23)28-21-66(15-7-25(28)26-2-4-32(47)38(49)36(26)45(56,57)58)42(68)40-29-19-63(16-10-43(50,51)52)11-8-33(29)59-62-40/h1-4,22-23,25,27-28H,5-21H2,(H,59,62)(H,60,61)
InChIKeyGSIINIRNMPXOTC-UHFFFAOYSA-N
MW976.88 g/mol
LogP9.00
Rot. Bonds9

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (PubChem CID 139468244) has the molecular formula C45H45F13N8O2 and a molecular weight of 976.88 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
PubChem CID139468244
Molecular FormulaC45H45F13N8O2
Molecular Weight976.88 g/mol
Exact Mass976.35
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CC1CC1C1CN(C(=O)c3n[nH]c4c3CN(CCC(F)(F)F)CC4)CCC1c1ccc(F)c(F)c1C(F)(F)F)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C45H45F13N8O2/c46-31-3-1-24(35(37(31)48)44(53,54)55)22-5-13-65(14-6-22)41(67)39-30-20-64(12-9-34(30)60-61-39)18-23-17-27(23)28-21-66(15-7-25(28)26-2-4-32(47)38(49)36(26)45(56,57)58)42(68)40-29-19-63(16-10-43(50,51)52)11-8-33(29)59-62-40/h1-4,22-23,25,27-28H,5-21H2,(H,59,62)(H,60,61)
InChIKeyGSIINIRNMPXOTC-UHFFFAOYSA-N
XLogP9.00
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.88
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (CID 139468244) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-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-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is O=C(c1n[nH]c2c1CN(CC1CC1C1CN(C(=O)c3n[nH]c4c3CN(CCC(F)(F)F)CC4)CCC1c1ccc(F)c(F)c1C(F)(F)F)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The InChIKey is GSIINIRNMPXOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F13N8O2/c46-31-3-1-24(35(37(31)48)44(53,54)55)22-5-13-65(14-6-22)41(67)39-30-20-64(12-9-34(30)60-61-39)18-23-17-27(23)28-21-66(15-7-25(28)26-2-4-32(47)38(49)36(26)45(56,57)58)42(68)40-29-19-63(16-10-43(50,51)52)11-8-33(29)59-62-40/h1-4,22-23,25,27-28H,5-21H2,(H,59,62)(H,60,61).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone has a molecular weight of 976.88 g/mol, XLogP of 9.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-3-[2-[[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]cyclopropyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is sourced from PubChem (CID 139468244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).