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

C21H22F4N6O — CID 118974428

IUPAC(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H22F4N6O/c22-14-8-15(10-26-9-14)27-20(32)31-16-5-7-29(12-16)17-3-4-18(28-19(17)31)30-6-1-2-13(11-30)21(23,24)25/h3-4,8-10,13,16H,1-2,5-7,11-12H2,(H,27,32)/t13?,16-/m0/s1
InChIKeyVWAJNUVGXHAFGW-VYIIXAMBSA-N
MW450.44 g/mol
LogP4.03
Rot. Bonds2

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

(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974428) has the molecular formula C21H22F4N6O and a molecular weight of 450.44 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(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-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974428
Molecular FormulaC21H22F4N6O
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Name(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H22F4N6O/c22-14-8-15(10-26-9-14)27-20(32)31-16-5-7-29(12-16)17-3-4-18(28-19(17)31)30-6-1-2-13(11-30)21(23,24)25/h3-4,8-10,13,16H,1-2,5-7,11-12H2,(H,27,32)/t13?,16-/m0/s1
InChIKeyVWAJNUVGXHAFGW-VYIIXAMBSA-N
XLogP4.03
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(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-(5-fluoro-3-pyridinyl)-5-[3-(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-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974428) is (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(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-(5-fluoro-3-pyridinyl)-5-[3-(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-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(F)c1)N1c2nc(N3CCCC(C(F)(F)F)C3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is VWAJNUVGXHAFGW-VYIIXAMBSA-N. The full InChI is InChI=1S/C21H22F4N6O/c22-14-8-15(10-26-9-14)27-20(32)31-16-5-7-29(12-16)17-3-4-18(28-19(17)31)30-6-1-2-13(11-30)21(23,24)25/h3-4,8-10,13,16H,1-2,5-7,11-12H2,(H,27,32)/t13?,16-/m0/s1.
What are the key properties of (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(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 450.44 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(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 118974428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).