(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H18F3N7O2 — CID 118969188

IUPAC(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C21H18F3N7O2/c1-33-18-7-17(26-11-27-18)29-20(32)31-14-4-5-30(10-14)16-3-2-15(28-19(16)31)12-6-13(9-25-8-12)21(22,23)24/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,26,27,29,32)/t14-/m0/s1
InChIKeyOGFDFXBSUGIOEK-AWEZNQCLSA-N
MW457.42 g/mol
LogP3.59
Rot. Bonds3

About (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969188) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969188
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C21H18F3N7O2/c1-33-18-7-17(26-11-27-18)29-20(32)31-14-4-5-30(10-14)16-3-2-15(28-19(16)31)12-6-13(9-25-8-12)21(22,23)24/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,26,27,29,32)/t14-/m0/s1
InChIKeyOGFDFXBSUGIOEK-AWEZNQCLSA-N
XLogP3.59
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969188) is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OGFDFXBSUGIOEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-33-18-7-17(26-11-27-18)29-20(32)31-14-4-5-30(10-14)16-3-2-15(28-19(16)31)12-6-13(9-25-8-12)21(22,23)24/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,26,27,29,32)/t14-/m0/s1.
What are the key properties of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).