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

C24H22N8O — CID 121359746

IUPAC(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C24H22N8O/c1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18/h2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33)/t19-/m0/s1
InChIKeyHXVWPJYRVQLHMV-IBGZPJMESA-N
MW438.50 g/mol
LogP3.87
Rot. Bonds3

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

(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359746) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359746
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C24H22N8O/c1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18/h2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33)/t19-/m0/s1
InChIKeyHXVWPJYRVQLHMV-IBGZPJMESA-N
XLogP3.87
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-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)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359746) is (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HXVWPJYRVQLHMV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N8O/c1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18/h2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33)/t19-/m0/s1.
What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).