(9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C22H21F3N8O2 — CID 121352182

IUPAC(9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3ccn[nH]3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H21F3N8O2/c1-12(22(23,24)25)28-20(34)16-2-3-17-19(29-16)33(14-6-9-32(17)11-14)21(35)30-18-10-13(4-7-26-18)15-5-8-27-31-15/h2-5,7-8,10,12,14H,6,9,11H2,1H3,(H,27,31)(H,28,34)(H,26,30,35)/t12?,14-/m0/s1
InChIKeyQKXAVLHDCRERNS-PYMCNQPYSA-N
MW486.46 g/mol
LogP3.18
Rot. Bonds4

About (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352182) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352182
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3ccn[nH]3)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C22H21F3N8O2/c1-12(22(23,24)25)28-20(34)16-2-3-17-19(29-16)33(14-6-9-32(17)11-14)21(35)30-18-10-13(4-7-26-18)15-5-8-27-31-15/h2-5,7-8,10,12,14H,6,9,11H2,1H3,(H,27,31)(H,28,34)(H,26,30,35)/t12?,14-/m0/s1
InChIKeyQKXAVLHDCRERNS-PYMCNQPYSA-N
XLogP3.18
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352182) is (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3ccn[nH]3)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is QKXAVLHDCRERNS-PYMCNQPYSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-12(22(23,24)25)28-20(34)16-2-3-17-19(29-16)33(14-6-9-32(17)11-14)21(35)30-18-10-13(4-7-26-18)15-5-8-27-31-15/h2-5,7-8,10,12,14H,6,9,11H2,1H3,(H,27,31)(H,28,34)(H,26,30,35)/t12?,14-/m0/s1.
What are the key properties of (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 486.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-(1H-pyrazol-5-yl)-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).