[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate

C25H25F2N5O4 — CID 89450055

IUPAC[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate
SMILESCOc1cc(OC)cc(N(C[C@@H](OC(C)=O)C(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H25F2N5O4/c1-15(33)36-24(25(26)27)14-32(18-7-19(34-3)10-20(8-18)35-4)17-5-6-21-22(9-17)30-23(12-28-21)16-11-29-31(2)13-16/h5-13,24-25H,14H2,1-4H3/t24-/m1/s1
InChIKeyXOONDUPFUJXCRX-XMMPIXPASA-N
MW497.50 g/mol
LogP4.38
Rot. Bonds9

About [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate

[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate (PubChem CID 89450055) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate
PubChem CID89450055
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate
SMILESCOc1cc(OC)cc(N(C[C@@H](OC(C)=O)C(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H25F2N5O4/c1-15(33)36-24(25(26)27)14-32(18-7-19(34-3)10-20(8-18)35-4)17-5-6-21-22(9-17)30-23(12-28-21)16-11-29-31(2)13-16/h5-13,24-25H,14H2,1-4H3/t24-/m1/s1
InChIKeyXOONDUPFUJXCRX-XMMPIXPASA-N
XLogP4.38
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate?
The IUPAC name of [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate (CID 89450055) is [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate.
What is the SMILES notation for [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate?
The canonical SMILES for [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate is COc1cc(OC)cc(N(C[C@@H](OC(C)=O)C(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate?
The InChIKey is XOONDUPFUJXCRX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-15(33)36-24(25(26)27)14-32(18-7-19(34-3)10-20(8-18)35-4)17-5-6-21-22(9-17)30-23(12-28-21)16-11-29-31(2)13-16/h5-13,24-25H,14H2,1-4H3/t24-/m1/s1.
What are the key properties of [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate?
[(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate has a molecular weight of 497.50 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1-difluoropropan-2-yl] acetate is sourced from PubChem (CID 89450055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).