N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

C26H25ClFN5O2 — CID 123751023

IUPACN-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C26H25ClFN5O2/c1-33-15-20(14-30-33)25(16-4-5-22(27)23(28)11-16)32-26(34)17-2-3-18-13-29-24(12-19(18)10-17)31-21-6-8-35-9-7-21/h2-5,10-15,21,25H,6-9H2,1H3,(H,29,31)(H,32,34)
InChIKeyKHVOEWCAKOWHTM-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.87
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide

N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (PubChem CID 123751023) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
PubChem CID123751023
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C26H25ClFN5O2/c1-33-15-20(14-30-33)25(16-4-5-22(27)23(28)11-16)32-26(34)17-2-3-18-13-29-24(12-19(18)10-17)31-21-6-8-35-9-7-21/h2-5,10-15,21,25H,6-9H2,1H3,(H,29,31)(H,32,34)
InChIKeyKHVOEWCAKOWHTM-UHFFFAOYSA-N
XLogP4.87
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide (CID 123751023) is N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is Cn1cc(C(NC(=O)c2ccc3cnc(NC4CCOCC4)cc3c2)c2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
The InChIKey is KHVOEWCAKOWHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-33-15-20(14-30-33)25(16-4-5-22(27)23(28)11-16)32-26(34)17-2-3-18-13-29-24(12-19(18)10-17)31-21-6-8-35-9-7-21/h2-5,10-15,21,25H,6-9H2,1H3,(H,29,31)(H,32,34).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide?
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 123751023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).