4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C30H22F3N9O3 — CID 58686182

IUPAC4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CN(C(=O)c4cc(F)cc(F)c4)c4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C30H22F3N9O3/c1-15-6-16(2-5-22(15)33)12-34-28(43)23-11-24(36-14-35-23)29(44)37-25-13-42(30(45)18-7-19(31)10-20(32)8-18)26-9-17(3-4-21(25)26)27-38-40-41-39-27/h2-11,14,25H,12-13H2,1H3,(H,34,43)(H,37,44)(H,38,39,40,41)
InChIKeyQVQUPWBTLOZMAL-UHFFFAOYSA-N
MW613.56 g/mol
LogP3.44
Rot. Bonds7

About 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686182) has the molecular formula C30H22F3N9O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686182
Molecular FormulaC30H22F3N9O3
Molecular Weight613.56 g/mol
Exact Mass613.18
IUPAC Name4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CN(C(=O)c4cc(F)cc(F)c4)c4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C30H22F3N9O3/c1-15-6-16(2-5-22(15)33)12-34-28(43)23-11-24(36-14-35-23)29(44)37-25-13-42(30(45)18-7-19(31)10-20(32)8-18)26-9-17(3-4-21(25)26)27-38-40-41-39-27/h2-11,14,25H,12-13H2,1H3,(H,34,43)(H,37,44)(H,38,39,40,41)
InChIKeyQVQUPWBTLOZMAL-UHFFFAOYSA-N
XLogP3.44
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.56
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

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N-(3-(3-(3-(2-(dimethylamino)acetamido)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880019
N-(3-(3-(4-(pyrrolidin-1-ylmethyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880105
N-(3-(2-(2-(2-(pyrrolidin-1-yl)ethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883719
N-(3-(2-(2-(3-(2-oxopyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883721
4-N-[(1S)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916818
4-[4-amino-1-[1-(3-cyclopropyl-5-fluoro-4-oxoquinazolin-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 146635412
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118411448
N-[2-(4-fluorophenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70682147
N-[2-(2-fluorophenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70688504
4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916802
(3R,4S)-3,4-dimethyl-1-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 53247556

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686182) is 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC3CN(C(=O)c4cc(F)cc(F)c4)c4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F.
What is the InChIKey of 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is QVQUPWBTLOZMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N9O3/c1-15-6-16(2-5-22(15)33)12-34-28(43)23-11-24(36-14-35-23)29(44)37-25-13-42(30(45)18-7-19(31)10-20(32)8-18)26-9-17(3-4-21(25)26)27-38-40-41-39-27/h2-11,14,25H,12-13H2,1H3,(H,34,43)(H,37,44)(H,38,39,40,41).
What are the key properties of 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 613.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3,5-difluorobenzoyl)-6-(2H-tetrazol-5-yl)-2,3-dihydroindol-3-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).