4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C28H26F2N6O3 — CID 67330479

IUPAC4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(N(C(N)=O)c3cc(C4CCCC4)nn3-c3cc(F)cc(F)c3)cc2)ccn1
InChIInChI=1S/C28H26F2N6O3/c1-32-27(37)25-15-23(10-11-33-25)39-22-8-6-20(7-9-22)35(28(31)38)26-16-24(17-4-2-3-5-17)34-36(26)21-13-18(29)12-19(30)14-21/h6-17H,2-5H2,1H3,(H2,31,38)(H,32,37)
InChIKeyXWQUSRDQCRCSTG-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.57
Rot. Bonds7

About 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 67330479) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID67330479
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(N(C(N)=O)c3cc(C4CCCC4)nn3-c3cc(F)cc(F)c3)cc2)ccn1
InChIInChI=1S/C28H26F2N6O3/c1-32-27(37)25-15-23(10-11-33-25)39-22-8-6-20(7-9-22)35(28(31)38)26-16-24(17-4-2-3-5-17)34-36(26)21-13-18(29)12-19(30)14-21/h6-17H,2-5H2,1H3,(H2,31,38)(H,32,37)
InChIKeyXWQUSRDQCRCSTG-UHFFFAOYSA-N
XLogP5.57
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 67330479) is 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(N(C(N)=O)c3cc(C4CCCC4)nn3-c3cc(F)cc(F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is XWQUSRDQCRCSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-32-27(37)25-15-23(10-11-33-25)39-22-8-6-20(7-9-22)35(28(31)38)26-16-24(17-4-2-3-5-17)34-36(26)21-13-18(29)12-19(30)14-21/h6-17H,2-5H2,1H3,(H2,31,38)(H,32,37).
What are the key properties of 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[carbamoyl-[3-cyclopentyl-1-(3,5-difluorophenyl)pyrazol-5-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 67330479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).