(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C21H23F3N6O — CID 118107133

IUPAC(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(N3CC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)14-8-11-29(12-14)18-7-6-16-19(27-18)30(15-4-3-10-28(16)13-15)20(31)26-17-5-1-2-9-25-17/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31)/t14-,15-/m0/s1
InChIKeyFEKWOVSBZWHAAR-GJZGRUSLSA-N
MW432.45 g/mol
LogP3.89
Rot. Bonds2

About (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107133) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118107133
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccccn1)N1c2nc(N3CC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H23F3N6O/c22-21(23,24)14-8-11-29(12-14)18-7-6-16-19(27-18)30(15-4-3-10-28(16)13-15)20(31)26-17-5-1-2-9-25-17/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31)/t14-,15-/m0/s1
InChIKeyFEKWOVSBZWHAAR-GJZGRUSLSA-N
XLogP3.89
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118107133) is (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccccn1)N1c2nc(N3CC[C@H](C(F)(F)F)C3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FEKWOVSBZWHAAR-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-21(23,24)14-8-11-29(12-14)18-7-6-16-19(27-18)30(15-4-3-10-28(16)13-15)20(31)26-17-5-1-2-9-25-17/h1-2,5-7,9,14-15H,3-4,8,10-13H2,(H,25,26,31)/t14-,15-/m0/s1.
What are the key properties of (9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-pyridin-2-yl-5-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 3.89, 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-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).