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

C20H21F3N6O — CID 118107219

IUPAC(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(N3CCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-6-9-28(11-13)17-5-4-15-18(26-17)29(14-7-10-27(15)12-14)19(30)25-16-3-1-2-8-24-16/h1-5,8,13-14H,6-7,9-12H2,(H,24,25,30)/t13?,14-/m0/s1
InChIKeyVKWCSSQNENSZEP-KZUDCZAMSA-N
MW418.42 g/mol
LogP3.50
Rot. Bonds2

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

(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107219) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-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-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107219
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(N3CCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-6-9-28(11-13)17-5-4-15-18(26-17)29(14-7-10-27(15)12-14)19(30)25-16-3-1-2-8-24-16/h1-5,8,13-14H,6-7,9-12H2,(H,24,25,30)/t13?,14-/m0/s1
InChIKeyVKWCSSQNENSZEP-KZUDCZAMSA-N
XLogP3.50
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-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-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-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-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107219) is (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-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-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-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-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(N3CCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is VKWCSSQNENSZEP-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)13-6-9-28(11-13)17-5-4-15-18(26-17)29(14-7-10-27(15)12-14)19(30)25-16-3-1-2-8-24-16/h1-5,8,13-14H,6-7,9-12H2,(H,24,25,30)/t13?,14-/m0/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).