N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C27H27F3N6O4 — CID 121351752

IUPACN-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC3C4)ccn2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-15-20(40-26)14-38-22-11-18(6-8-31-22)33-25(37)36-19-7-9-35(13-19)21-12-32-23(34-24(21)36)16-4-3-5-17(10-16)27(28,29)30/h3-6,8,10-12,19-20H,7,9,13-15H2,1-2H3,(H,31,33,37)/t19?,20-/m1/s1
InChIKeyQRNTWOSWVZBIBO-GFOWMXPYSA-N
MW556.55 g/mol
LogP4.72
Rot. Bonds5

About N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121351752) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound NameN-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121351752
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC NameN-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC3C4)ccn2)O1
InChIInChI=1S/C27H27F3N6O4/c1-26(2)39-15-20(40-26)14-38-22-11-18(6-8-31-22)33-25(37)36-19-7-9-35(13-19)21-12-32-23(34-24(21)36)16-4-3-5-17(10-16)27(28,29)30/h3-6,8,10-12,19-20H,7,9,13-15H2,1-2H3,(H,31,33,37)/t19?,20-/m1/s1
InChIKeyQRNTWOSWVZBIBO-GFOWMXPYSA-N
XLogP4.72
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121351752) is N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CCC3C4)ccn2)O1.
What is the InChIKey of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is QRNTWOSWVZBIBO-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2)39-15-20(40-26)14-38-22-11-18(6-8-31-22)33-25(37)36-19-7-9-35(13-19)21-12-32-23(34-24(21)36)16-4-3-5-17(10-16)27(28,29)30/h3-6,8,10-12,19-20H,7,9,13-15H2,1-2H3,(H,31,33,37)/t19?,20-/m1/s1.
What are the key properties of N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121351752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).