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

C20H22F3N7O — CID 118107141

IUPAC(9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(N3CCC(C(F)(F)F)CC3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H22F3N7O/c21-20(22,23)13-3-8-28(9-4-13)17-2-1-15-18(27-17)30(14-5-10-29(15)12-14)19(31)26-16-11-24-6-7-25-16/h1-2,6-7,11,13-14H,3-5,8-10,12H2,(H,25,26,31)/t14-/m0/s1
InChIKeyUPVCQELZCOLUCR-AWEZNQCLSA-N
MW433.44 g/mol
LogP3.28
Rot. Bonds2

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

(9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107141) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107141
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name(9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cnccn1)N1c2nc(N3CCC(C(F)(F)F)CC3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H22F3N7O/c21-20(22,23)13-3-8-28(9-4-13)17-2-1-15-18(27-17)30(14-5-10-29(15)12-14)19(31)26-16-11-24-6-7-25-16/h1-2,6-7,11,13-14H,3-5,8-10,12H2,(H,25,26,31)/t14-/m0/s1
InChIKeyUPVCQELZCOLUCR-AWEZNQCLSA-N
XLogP3.28
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107141) is (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-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-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cnccn1)N1c2nc(N3CCC(C(F)(F)F)CC3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is UPVCQELZCOLUCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N7O/c21-20(22,23)13-3-8-28(9-4-13)17-2-1-15-18(27-17)30(14-5-10-29(15)12-14)19(31)26-16-11-24-6-7-25-16/h1-2,6-7,11,13-14H,3-5,8-10,12H2,(H,25,26,31)/t14-/m0/s1.
What are the key properties of (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyrazin-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).