N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide

C25H21ClFN7O — CID 73335359

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C25H21ClFN7O/c1-33-14-19(13-30-33)24(15-5-6-20(26)21(27)10-15)32-25(35)16-3-4-17-12-28-22(11-18(17)9-16)31-23-7-8-29-34(23)2/h3-14,24H,1-2H3,(H,28,31)(H,32,35)/t24-/m0/s1
InChIKeyRYTILZIKFSZLNP-DEOSSOPVSA-N
MW489.94 g/mol
LogP4.76
Rot. Bonds6

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide (PubChem CID 73335359) has the molecular formula C25H21ClFN7O and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
PubChem CID73335359
Molecular FormulaC25H21ClFN7O
Molecular Weight489.94 g/mol
Exact Mass489.15
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C25H21ClFN7O/c1-33-14-19(13-30-33)24(15-5-6-20(26)21(27)10-15)32-25(35)16-3-4-17-12-28-22(11-18(17)9-16)31-23-7-8-29-34(23)2/h3-14,24H,1-2H3,(H,28,31)(H,32,35)/t24-/m0/s1
InChIKeyRYTILZIKFSZLNP-DEOSSOPVSA-N
XLogP4.76
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide (CID 73335359) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide is Cn1cc([C@@H](NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3c2)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide?
The InChIKey is RYTILZIKFSZLNP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21ClFN7O/c1-33-14-19(13-30-33)24(15-5-6-20(26)21(27)10-15)32-25(35)16-3-4-17-12-28-22(11-18(17)9-16)31-23-7-8-29-34(23)2/h3-14,24H,1-2H3,(H,28,31)(H,32,35)/t24-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 73335359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).