4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide

C26H18F3N5O3 — CID 58686279

IUPAC4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3cc(C(F)(F)F)oc3c2)ncn1
InChIInChI=1S/C26H18F3N5O3/c27-26(28,29)23-9-17-3-1-15(8-22(17)37-23)12-31-24(35)20-10-21(33-13-32-20)25(36)34-19-6-4-16-7-14(11-30)2-5-18(16)19/h1-3,5,7-10,13,19H,4,6,12H2,(H,31,35)(H,34,36)/t19-/m0/s1
InChIKeyBPANMWVFYAMNQQ-IBGZPJMESA-N
MW505.46 g/mol
LogP4.46
Rot. Bonds5

About 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686279) has the molecular formula C26H18F3N5O3 and a molecular weight of 505.46 g/mol. Its IUPAC name is 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686279
Molecular FormulaC26H18F3N5O3
Molecular Weight505.46 g/mol
Exact Mass505.14
IUPAC Name4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
SMILESN#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3cc(C(F)(F)F)oc3c2)ncn1
InChIInChI=1S/C26H18F3N5O3/c27-26(28,29)23-9-17-3-1-15(8-22(17)37-23)12-31-24(35)20-10-21(33-13-32-20)25(36)34-19-6-4-16-7-14(11-30)2-5-18(16)19/h1-3,5,7-10,13,19H,4,6,12H2,(H,31,35)(H,34,36)/t19-/m0/s1
InChIKeyBPANMWVFYAMNQQ-IBGZPJMESA-N
XLogP4.46
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686204
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(5-propan-2-ylfuran-3-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686969
6-N-[(1-tert-butylpyrazol-4-yl)methyl]-4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686575
6-N-[(2-methyl-1-benzofuran-6-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686938
4-N-[(1R)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzothiophen-6-yl]methyl]pyrimidine-4,6-dicarboxamide
CID 58686105
6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686852
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
4-N-[(1S)-5-cyano-2,2-dimethyl-1,3-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686318
4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143273058
4-N-(5-cyanospiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686675
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686882

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide (CID 58686279) is 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide is N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3cc(C(F)(F)F)oc3c2)ncn1.
What is the InChIKey of 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is BPANMWVFYAMNQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18F3N5O3/c27-26(28,29)23-9-17-3-1-15(8-22(17)37-23)12-31-24(35)20-10-21(33-13-32-20)25(36)34-19-6-4-16-7-14(11-30)2-5-18(16)19/h1-3,5,7-10,13,19H,4,6,12H2,(H,31,35)(H,34,36)/t19-/m0/s1.
What are the key properties of 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 505.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).