4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide

C26H24F4N8O3 — CID 162582266

IUPAC4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCN1N=NN(C)C1=C1C=CC2=C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)ncn2)C1
InChIInChI=1S/C26H24F4N8O3/c1-37-25(38(2)36-35-37)16-4-6-17-15(10-16)5-8-19(17)34-24(40)21-11-20(32-13-33-21)23(39)31-12-14-3-7-18(27)22(9-14)41-26(28,29)30/h3-4,6-7,9,11,13,19H,5,8,10,12H2,1-2H3,(H,31,39)(H,34,40)/t19-/m0/s1
InChIKeySZHWGQKATOGDDM-IBGZPJMESA-N
MW572.52 g/mol
LogP3.96
Rot. Bonds6

About 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 162582266) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID162582266
Molecular FormulaC26H24F4N8O3
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC Name4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCN1N=NN(C)C1=C1C=CC2=C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)ncn2)C1
InChIInChI=1S/C26H24F4N8O3/c1-37-25(38(2)36-35-37)16-4-6-17-15(10-16)5-8-19(17)34-24(40)21-11-20(32-13-33-21)23(39)31-12-14-3-7-18(27)22(9-14)41-26(28,29)30/h3-4,6-7,9,11,13,19H,5,8,10,12H2,1-2H3,(H,31,39)(H,34,40)/t19-/m0/s1
InChIKeySZHWGQKATOGDDM-IBGZPJMESA-N
XLogP3.96
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 162582266) is 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide is CN1N=NN(C)C1=C1C=CC2=C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)ncn2)C1.
What is the InChIKey of 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is SZHWGQKATOGDDM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F4N8O3/c1-37-25(38(2)36-35-37)16-4-6-17-15(10-16)5-8-19(17)34-24(40)21-11-20(32-13-33-21)23(39)31-12-14-3-7-18(27)22(9-14)41-26(28,29)30/h3-4,6-7,9,11,13,19H,5,8,10,12H2,1-2H3,(H,31,39)(H,34,40)/t19-/m0/s1.
What are the key properties of 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 572.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-5-(1,4-dimethyltetrazol-5-ylidene)-1,2,3,4-tetrahydroinden-1-yl]-6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 162582266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).