methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

C26H22F2N2O3 — CID 71209465

IUPACmethyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H22F2N2O3/c1-15-23(26(31)32-2)24(18-6-8-22-17(13-18)4-3-11-33-22)19-9-10-30(25(19)29-15)14-16-5-7-20(27)21(28)12-16/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyYWTPNQWAEHORQU-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.45
Rot. Bonds4

About methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71209465) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71209465
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC Namemethyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C26H22F2N2O3/c1-15-23(26(31)32-2)24(18-6-8-22-17(13-18)4-3-11-33-22)19-9-10-30(25(19)29-15)14-16-5-7-20(27)21(28)12-16/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyYWTPNQWAEHORQU-UHFFFAOYSA-N
XLogP5.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 71209465) is methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is YWTPNQWAEHORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-15-23(26(31)32-2)24(18-6-8-22-17(13-18)4-3-11-33-22)19-9-10-30(25(19)29-15)14-16-5-7-20(27)21(28)12-16/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-difluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71209465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).