(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C24H22ClFN10O — CID 170741133

About (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 170741133) has the molecular formula C24H22ClFN10O and a molecular weight of 520.96 g/mol. Its IUPAC name is (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 170741133
• Molecular Formula: C24H22ClFN10O
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.17
• IUPAC Name: (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC(C)n1cc([C@]2(C)C[C@H](C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c3cnc4cc(F)nn4c32)cn1
• InChI: InChI=1S/C24H22ClFN10O/c1-13(2)34-12-14(9-31-34)24(3)8-16(17-11-27-20-7-19(26)33-35(20)21(17)24)23(37)32-15-6-18(25)22(28-10-15)36-29-4-5-30-36/h4-7,9-13,16H,8H2,1-3H3,(H,32,37)/t16-,24-/m0/s1
• InChIKey: JKUKQULPPNQILI-FYSMJZIKSA-N
• XLogP: 3.71
• TPSA: 120.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 170741133) is (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC(C)n1cc([C@]2(C)C[C@H](C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c3cnc4cc(F)nn4c32)cn1.

What is the InChIKey of (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is JKUKQULPPNQILI-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H22ClFN10O/c1-13(2)34-12-14(9-31-34)24(3)8-16(17-11-27-20-7-19(26)33-35(20)21(17)24)23(37)32-15-6-18(25)22(28-10-15)36-29-4-5-30-36/h4-7,9-13,16H,8H2,1-3H3,(H,32,37)/t16-,24-/m0/s1.

What are the key properties of (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 520.96 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 170741133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).