3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide

C27H26FN7O2 — CID 73336036

IUPAC3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)cc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H26FN7O2/c1-16-9-25(35(3)33-16)31-24-12-20-10-18(5-6-19(20)13-29-24)27(36)32-26(21-14-30-34(2)15-21)17-7-8-23(37-4)22(28)11-17/h5-15,26H,1-4H3,(H,29,31)(H,32,36)/t26-/m0/s1
InChIKeyZIJDDQGSYWWTTP-SANMLTNESA-N
MW499.55 g/mol
LogP4.42
Rot. Bonds7

About 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide

3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide (PubChem CID 73336036) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
PubChem CID73336036
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)cc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H26FN7O2/c1-16-9-25(35(3)33-16)31-24-12-20-10-18(5-6-19(20)13-29-24)27(36)32-26(21-14-30-34(2)15-21)17-7-8-23(37-4)22(28)11-17/h5-15,26H,1-4H3,(H,29,31)(H,32,36)/t26-/m0/s1
InChIKeyZIJDDQGSYWWTTP-SANMLTNESA-N
XLogP4.42
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 78046397
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71247446
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
CID 73335938
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
CID 147374846
2-amino-5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 123330814
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123751023
2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71250370
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71250319
3-fluoro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 91775812
2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide
CID 123920172
acetylene;2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide;1-methylpyrazole
CID 144524450
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
CID 71247429

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide (CID 73336036) is 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(Nc4cc(C)nn4C)cc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide?
The InChIKey is ZIJDDQGSYWWTTP-SANMLTNESA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-16-9-25(35(3)33-16)31-24-12-20-10-18(5-6-19(20)13-29-24)27(36)32-26(21-14-30-34(2)15-21)17-7-8-23(37-4)22(28)11-17/h5-15,26H,1-4H3,(H,29,31)(H,32,36)/t26-/m0/s1.
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide?
3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 73336036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).