N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide

C25H26F2N6O3 — CID 122644121

IUPACN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(C)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C25H26F2N6O3/c1-25(26,27)24(34)28-7-4-8-33(18-9-19(35-2)12-20(10-18)36-3)17-5-6-21-22(11-17)32-23(15-29-21)16-13-30-31-14-16/h5-6,9-15H,4,7-8H2,1-3H3,(H,28,34)(H,30,31)
InChIKeyJKYNZRSBTKZJJT-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.34
Rot. Bonds10

About N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide

N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide (PubChem CID 122644121) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide
PubChem CID122644121
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC NameN-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(C)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C25H26F2N6O3/c1-25(26,27)24(34)28-7-4-8-33(18-9-19(35-2)12-20(10-18)36-3)17-5-6-21-22(11-17)32-23(15-29-21)16-13-30-31-14-16/h5-6,9-15H,4,7-8H2,1-3H3,(H,28,34)(H,30,31)
InChIKeyJKYNZRSBTKZJJT-UHFFFAOYSA-N
XLogP4.34
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide?
The IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide (CID 122644121) is N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide is COc1cc(OC)cc(N(CCCNC(=O)C(C)(F)F)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.
What is the InChIKey of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide?
The InChIKey is JKYNZRSBTKZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-25(26,27)24(34)28-7-4-8-33(18-9-19(35-2)12-20(10-18)36-3)17-5-6-21-22(11-17)32-23(15-29-21)16-13-30-31-14-16/h5-6,9-15H,4,7-8H2,1-3H3,(H,28,34)(H,30,31).
What are the key properties of N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide?
N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide has a molecular weight of 496.52 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-2,2-difluoropropanamide is sourced from PubChem (CID 122644121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).