6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C26H20F3N7O4 — CID 58687048

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(C(=O)N[C@H]2CCc3cc(-c4n[nH]c(C(F)(F)F)n4)ccc32)ncn1
InChIInChI=1S/C26H20F3N7O4/c27-26(28,29)25-34-22(35-36-25)15-2-4-16-14(8-15)3-5-17(16)33-24(38)19-9-18(31-11-32-19)23(37)30-10-13-1-6-20-21(7-13)40-12-39-20/h1-2,4,6-9,11,17H,3,5,10,12H2,(H,30,37)(H,33,38)(H,34,35,36)/t17-/m0/s1
InChIKeyCBWUQLLGIUOVPQ-KRWDZBQOSA-N
MW551.49 g/mol
LogP3.36
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58687048) has the molecular formula C26H20F3N7O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID58687048
Molecular FormulaC26H20F3N7O4
Molecular Weight551.49 g/mol
Exact Mass551.15
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(C(=O)N[C@H]2CCc3cc(-c4n[nH]c(C(F)(F)F)n4)ccc32)ncn1
InChIInChI=1S/C26H20F3N7O4/c27-26(28,29)25-34-22(35-36-25)15-2-4-16-14(8-15)3-5-17(16)33-24(38)19-9-18(31-11-32-19)23(37)30-10-13-1-6-20-21(7-13)40-12-39-20/h1-2,4,6-9,11,17H,3,5,10,12H2,(H,30,37)(H,33,38)(H,34,35,36)/t17-/m0/s1
InChIKeyCBWUQLLGIUOVPQ-KRWDZBQOSA-N
XLogP3.36
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5197072
5-(1,3-benzodioxol-5-yl)-N-cyclohexyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 49878383
N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134793285
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3628717
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 6615948
N-(1,3-benzodioxol-5-ylmethyl)-8-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134792077
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 6615945
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-7-(pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17020863
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11504293
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11512370
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1S)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11519695
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11562416

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58687048) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(C(=O)N[C@H]2CCc3cc(-c4n[nH]c(C(F)(F)F)n4)ccc32)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is CBWUQLLGIUOVPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H20F3N7O4/c27-26(28,29)25-34-22(35-36-25)15-2-4-16-14(8-15)3-5-17(16)33-24(38)19-9-18(31-11-32-19)23(37)30-10-13-1-6-20-21(7-13)40-12-39-20/h1-2,4,6-9,11,17H,3,5,10,12H2,(H,30,37)(H,33,38)(H,34,35,36)/t17-/m0/s1.
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 551.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58687048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).