N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide

C25H23N7O2S — CID 139360997

About N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide (PubChem CID 139360997) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide
• PubChem CID: 139360997
• Molecular Formula: C25H23N7O2S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCc4ccn[nH]4)ccc3cn2)c1
• InChI: InChI=1S/C25H23N7O2S/c1-16(35-25-31-28-15-32(25)2)17-4-3-5-20(10-17)29-24(33)23-12-19-11-22(7-6-18(19)13-26-23)34-14-21-8-9-27-30-21/h3-13,15-16H,14H2,1-2H3,(H,27,30)(H,29,33)/t16-/m0/s1
• InChIKey: FVGIFCKPSLFEBG-INIZCTEOSA-N
• XLogP: 4.77
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide?

The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide (CID 139360997) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide.

What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide?

The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCc4ccn[nH]4)ccc3cn2)c1.

What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide?

The InChIKey is FVGIFCKPSLFEBG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-16(35-25-31-28-15-32(25)2)17-4-3-5-20(10-17)29-24(33)23-12-19-11-22(7-6-18(19)13-26-23)34-14-21-8-9-27-30-21/h3-13,15-16H,14H2,1-2H3,(H,27,30)(H,29,33)/t16-/m0/s1.

What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide?

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(1H-pyrazol-5-ylmethoxy)isoquinoline-3-carboxamide is sourced from PubChem (CID 139360997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).