N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C26H28F3N7O3 — CID 162597955

IUPACN-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCOC[C@@H](C)COc1ccnc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ncc3N3CCCC2C3)n1
InChIInChI=1S/C26H28F3N7O3/c1-16(14-38-2)15-39-21-8-9-30-24(32-21)34-25(37)36-19-7-4-10-35(13-19)20-12-31-22(33-23(20)36)17-5-3-6-18(11-17)26(27,28)29/h3,5-6,8-9,11-12,16,19H,4,7,10,13-15H2,1-2H3,(H,30,32,34,37)/t16-,19?/m1/s1
InChIKeyULNJGHNIEGOCLQ-VTBWFHPJSA-N
MW543.55 g/mol
LogP4.63
Rot. Bonds7

About N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 162597955) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
PubChem CID162597955
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC NameN-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
SMILESCOC[C@@H](C)COc1ccnc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ncc3N3CCCC2C3)n1
InChIInChI=1S/C26H28F3N7O3/c1-16(14-38-2)15-39-21-8-9-30-24(32-21)34-25(37)36-19-7-4-10-35(13-19)20-12-31-22(33-23(20)36)17-5-3-6-18(11-17)26(27,28)29/h3,5-6,8-9,11-12,16,19H,4,7,10,13-15H2,1-2H3,(H,30,32,34,37)/t16-,19?/m1/s1
InChIKeyULNJGHNIEGOCLQ-VTBWFHPJSA-N
XLogP4.63
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The IUPAC name of N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 162597955) is N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The canonical SMILES for N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is COC[C@@H](C)COc1ccnc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ncc3N3CCCC2C3)n1.
What is the InChIKey of N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
The InChIKey is ULNJGHNIEGOCLQ-VTBWFHPJSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-16(14-38-2)15-39-21-8-9-30-24(32-21)34-25(37)36-19-7-4-10-35(13-19)20-12-31-22(33-23(20)36)17-5-3-6-18(11-17)26(27,28)29/h3,5-6,8-9,11-12,16,19H,4,7,10,13-15H2,1-2H3,(H,30,32,34,37)/t16-,19?/m1/s1.
What are the key properties of N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?
N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-methoxy-2-methylpropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 162597955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).