N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C39H42F3N9O5 — CID 164566899

IUPACN-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1ccc2c(c1C1CCN(CC3CCC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5n4)CC3)CC1)n(C)c(=O)n2[C@H]1CCC(=O)NC1=O
InChIInChI=1S/C39H42F3N9O5/c1-48-35-28(51(38(48)55)29-11-13-33(52)46-37(29)54)10-12-30(56-2)34(35)23-14-16-49(17-15-23)20-22-6-8-25(9-7-22)50-21-24-18-32(43-19-27(24)47-50)45-36(53)26-4-3-5-31(44-26)39(40,41)42/h3-5,10,12,18-19,21-23,25,29H,6-9,11,13-17,20H2,1-2H3,(H,45,53)(H,46,52,54)/t22?,25?,29-/m0/s1
InChIKeyVCCLGKGSJCEYCR-GOMOLQMOSA-N
MW773.82 g/mol
LogP5.35
Rot. Bonds8

About N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164566899) has the molecular formula C39H42F3N9O5 and a molecular weight of 773.82 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164566899
Molecular FormulaC39H42F3N9O5
Molecular Weight773.82 g/mol
Exact Mass773.33
IUPAC NameN-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1ccc2c(c1C1CCN(CC3CCC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5n4)CC3)CC1)n(C)c(=O)n2[C@H]1CCC(=O)NC1=O
InChIInChI=1S/C39H42F3N9O5/c1-48-35-28(51(38(48)55)29-11-13-33(52)46-37(29)54)10-12-30(56-2)34(35)23-14-16-49(17-15-23)20-22-6-8-25(9-7-22)50-21-24-18-32(43-19-27(24)47-50)45-36(53)26-4-3-5-31(44-26)39(40,41)42/h3-5,10,12,18-19,21-23,25,29H,6-9,11,13-17,20H2,1-2H3,(H,45,53)(H,46,52,54)/t22?,25?,29-/m0/s1
InChIKeyVCCLGKGSJCEYCR-GOMOLQMOSA-N
XLogP5.35
TPSA158.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.82
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164566899) is N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1ccc2c(c1C1CCN(CC3CCC(n4cc5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5n4)CC3)CC1)n(C)c(=O)n2[C@H]1CCC(=O)NC1=O.
What is the InChIKey of N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VCCLGKGSJCEYCR-GOMOLQMOSA-N. The full InChI is InChI=1S/C39H42F3N9O5/c1-48-35-28(51(38(48)55)29-11-13-33(52)46-37(29)54)10-12-30(56-2)34(35)23-14-16-49(17-15-23)20-22-6-8-25(9-7-22)50-21-24-18-32(43-19-27(24)47-50)45-36(53)26-4-3-5-31(44-26)39(40,41)42/h3-5,10,12,18-19,21-23,25,29H,6-9,11,13-17,20H2,1-2H3,(H,45,53)(H,46,52,54)/t22?,25?,29-/m0/s1.
What are the key properties of N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 773.82 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164566899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).