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

C25H24N8O — CID 121359522

IUPAC(9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cn[nH]c4C)c2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C25H24N8O/c1-15-9-17(5-7-27-15)22-3-4-23-24(30-22)33(20-6-8-32(23)14-20)25(34)29-19-10-18(11-26-12-19)21-13-28-31-16(21)2/h3-5,7,9-13,20H,6,8,14H2,1-2H3,(H,28,31)(H,29,34)/t20-/m0/s1
InChIKeyVUSGOAWDRVDPHG-FQEVSTJZSA-N
MW452.52 g/mol
LogP4.18
Rot. Bonds3

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

(9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359522) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359522
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name(9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cncc(-c4cn[nH]c4C)c2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C25H24N8O/c1-15-9-17(5-7-27-15)22-3-4-23-24(30-22)33(20-6-8-32(23)14-20)25(34)29-19-10-18(11-26-12-19)21-13-28-31-16(21)2/h3-5,7,9-13,20H,6,8,14H2,1-2H3,(H,28,31)(H,29,34)/t20-/m0/s1
InChIKeyVUSGOAWDRVDPHG-FQEVSTJZSA-N
XLogP4.18
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-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)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359522) is (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-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)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-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)Nc2cncc(-c4cn[nH]c4C)c2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is VUSGOAWDRVDPHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N8O/c1-15-9-17(5-7-27-15)22-3-4-23-24(30-22)33(20-6-8-32(23)14-20)25(34)29-19-10-18(11-26-12-19)21-13-28-31-16(21)2/h3-5,7,9-13,20H,6,8,14H2,1-2H3,(H,28,31)(H,29,34)/t20-/m0/s1.
What are the key properties of (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).