N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C38H37F3N8O4 — CID 167156526

IUPACN-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CC(CN4CCC(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C38H37F3N8O4/c1-53-33-17-30-24(16-31(33)44-36(51)29-6-3-7-34(43-29)38(39,40)41)21-49(46-30)25-14-22(15-25)20-47-11-8-23(9-12-47)26-4-2-5-27-28(26)18-42-19-32(27)48-13-10-35(50)45-37(48)52/h2-7,16-19,21-23,25H,8-15,20H2,1H3,(H,44,51)(H,45,50,52)
InChIKeyJRMICNXSGJOESI-UHFFFAOYSA-N
MW726.76 g/mol
LogP6.54
Rot. Bonds8

About N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156526) has the molecular formula C38H37F3N8O4 and a molecular weight of 726.76 g/mol. Its IUPAC name is N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID167156526
Molecular FormulaC38H37F3N8O4
Molecular Weight726.76 g/mol
Exact Mass726.29
IUPAC NameN-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CC(CN4CCC(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C38H37F3N8O4/c1-53-33-17-30-24(16-31(33)44-36(51)29-6-3-7-34(43-29)38(39,40)41)21-49(46-30)25-14-22(15-25)20-47-11-8-23(9-12-47)26-4-2-5-27-28(26)18-42-19-32(27)48-13-10-35(50)45-37(48)52/h2-7,16-19,21-23,25H,8-15,20H2,1H3,(H,44,51)(H,45,50,52)
InChIKeyJRMICNXSGJOESI-UHFFFAOYSA-N
XLogP6.54
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.76
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568208
N-[2-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721661
N-[2-[4-[[(1S,4S)-5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167107237
N-[2-[1-[2-[2-[3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,4,4a,5,6,7,8,9,10,10a-decahydro-1H-cycloocta[c]pyridin-7-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163461569
N-[2-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperidin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167107402
N-[2-[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-1-yl]methyl]cyclobutyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167107307
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 176674044
methyl 3-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclobutane-1-carboxylate
CID 154970408
N-[2-(4-aminocyclohexyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721665
N-[2-[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-3,5-dimethyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164566978
N-(6-methoxy-2-piperidin-4-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
CID 175973046
N-[2-[4-[[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448982

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156526) is N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CC(CN4CCC(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JRMICNXSGJOESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N8O4/c1-53-33-17-30-24(16-31(33)44-36(51)29-6-3-7-34(43-29)38(39,40)41)21-49(46-30)25-14-22(15-25)20-47-11-8-23(9-12-47)26-4-2-5-27-28(26)18-42-19-32(27)48-13-10-35(50)45-37(48)52/h2-7,16-19,21-23,25H,8-15,20H2,1H3,(H,44,51)(H,45,50,52).
What are the key properties of N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 726.76 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclobutyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).