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

C28H26F3N7O — CID 118974530

IUPAC(9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCCn1cc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)n2)cn1
InChIInChI=1S/C28H26F3N7O/c1-2-12-37-16-19(15-32-37)22-7-4-8-25(33-22)35-27(39)38-21-11-13-36(17-21)24-10-9-23(34-26(24)38)18-5-3-6-20(14-18)28(29,30)31/h3-10,14-16,21H,2,11-13,17H2,1H3,(H,33,35,39)/t21-/m0/s1
InChIKeyRQFBAVNIPIVXHG-NRFANRHFSA-N
MW533.56 g/mol
LogP6.07
Rot. Bonds5

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

(9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974530) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974530
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name(9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCCn1cc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)n2)cn1
InChIInChI=1S/C28H26F3N7O/c1-2-12-37-16-19(15-32-37)22-7-4-8-25(33-22)35-27(39)38-21-11-13-36(17-21)24-10-9-23(34-26(24)38)18-5-3-6-20(14-18)28(29,30)31/h3-10,14-16,21H,2,11-13,17H2,1H3,(H,33,35,39)/t21-/m0/s1
InChIKeyRQFBAVNIPIVXHG-NRFANRHFSA-N
XLogP6.07
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-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-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974530) is (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-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-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCCn1cc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)n2)cn1.
What is the InChIKey of (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is RQFBAVNIPIVXHG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-2-12-37-16-19(15-32-37)22-7-4-8-25(33-22)35-27(39)38-21-11-13-36(17-21)24-10-9-23(34-26(24)38)18-5-3-6-20(14-18)28(29,30)31/h3-10,14-16,21H,2,11-13,17H2,1H3,(H,33,35,39)/t21-/m0/s1.
What are the key properties of (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-(1-propylpyrazol-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).