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

C20H23ClF3N7O — CID 118106965

IUPAC(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccncn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H22F3N7O.ClH/c21-20(22,23)13-2-1-8-29(10-13)17-4-3-15-18(27-17)30(14-6-9-28(15)11-14)19(31)26-16-5-7-24-12-25-16;/h3-5,7,12-14H,1-2,6,8-11H2,(H,24,25,26,31);1H/t13?,14-;/m0./s1
InChIKeyWGNGRKAVNZMXRI-IJDFPQMLSA-N
MW469.90 g/mol
LogP3.70
Rot. Bonds2

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

(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride (PubChem CID 118106965) has the molecular formula C20H23ClF3N7O and a molecular weight of 469.90 g/mol. Its IUPAC name is (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride
PubChem CID118106965
Molecular FormulaC20H23ClF3N7O
Molecular Weight469.90 g/mol
Exact Mass469.16
IUPAC Name(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccncn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H22F3N7O.ClH/c21-20(22,23)13-2-1-8-29(10-13)17-4-3-15-18(27-17)30(14-6-9-28(15)11-14)19(31)26-16-5-7-24-12-25-16;/h3-5,7,12-14H,1-2,6,8-11H2,(H,24,25,26,31);1H/t13?,14-;/m0./s1
InChIKeyWGNGRKAVNZMXRI-IJDFPQMLSA-N
XLogP3.70
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
The IUPAC name of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride (CID 118106965) is (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride.
What is the SMILES notation for (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
The canonical SMILES for (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride is Cl.O=C(Nc1ccncn1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
The InChIKey is WGNGRKAVNZMXRI-IJDFPQMLSA-N. The full InChI is InChI=1S/C20H22F3N7O.ClH/c21-20(22,23)13-2-1-8-29(10-13)17-4-3-15-18(27-17)30(14-6-9-28(15)11-14)19(31)26-16-5-7-24-12-25-16;/h3-5,7,12-14H,1-2,6,8-11H2,(H,24,25,26,31);1H/t13?,14-;/m0./s1.
What are the key properties of (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride?
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride has a molecular weight of 469.90 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;hydrochloride is sourced from PubChem (CID 118106965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).