5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H22FN9O3 — CID 89126269

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C1N=C(c2ccc3c(c2)CC[C@@H]3NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3nnnn23)NO1
InChIInChI=1S/C26H22FN9O3/c1-13-9-15(3-7-19(13)27)12-28-24(37)21-11-22(36-26(31-21)32-34-35-36)25(38)30-20-8-5-16-10-17(4-6-18(16)20)23-29-14(2)39-33-23/h3-4,6-7,9-11,20H,2,5,8,12H2,1H3,(H,28,37)(H,29,33)(H,30,38)/t20-/m0/s1
InChIKeyCIQUMAHQSFENNT-FQEVSTJZSA-N
MW527.52 g/mol
LogP2.07
Rot. Bonds6

About 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 89126269) has the molecular formula C26H22FN9O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID89126269
Molecular FormulaC26H22FN9O3
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C1N=C(c2ccc3c(c2)CC[C@@H]3NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3nnnn23)NO1
InChIInChI=1S/C26H22FN9O3/c1-13-9-15(3-7-19(13)27)12-28-24(37)21-11-22(36-26(31-21)32-34-35-36)25(38)30-20-8-5-16-10-17(4-6-18(16)20)23-29-14(2)39-33-23/h3-4,6-7,9-11,20H,2,5,8,12H2,1H3,(H,28,37)(H,29,33)(H,30,38)/t20-/m0/s1
InChIKeyCIQUMAHQSFENNT-FQEVSTJZSA-N
XLogP2.07
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(1S)-4-methyl-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-4-methyl-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91354943
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
6-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-4-N-[(1S)-4-methyl-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686837
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686442
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686241
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-oxo-2-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-7H-imidazo[1,5-a]pyrimidine-2,4-dicarboxamide
CID 91416473
4-N-[(1S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686187
(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686572
6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686232
4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
CID 58686434
7-N-[(1S)-5-(1-aminotetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-5-N-[(3,4-difluorophenyl)methyl]-3-N-methyl-3-N-phenylpyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
CID 71148021

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 89126269) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=C1N=C(c2ccc3c(c2)CC[C@@H]3NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3nnnn23)NO1.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is CIQUMAHQSFENNT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22FN9O3/c1-13-9-15(3-7-19(13)27)12-28-24(37)21-11-22(36-26(31-21)32-34-35-36)25(38)30-20-8-5-16-10-17(4-6-18(16)20)23-29-14(2)39-33-23/h3-4,6-7,9-11,20H,2,5,8,12H2,1H3,(H,28,37)(H,29,33)(H,30,38)/t20-/m0/s1.
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 527.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]tetrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 89126269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).