methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate

C25H21F2N3O2 — CID 90152867

IUPACmethyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C25H21F2N3O2/c1-32-25(31)19-11-17(16-7-8-16)13-28-24(19)29-23-20(26)12-21-18(22(23)27)9-10-30(21)14-15-5-3-2-4-6-15/h2-6,9-13,16H,7-8,14H2,1H3,(H,28,29)
InChIKeyNTQACOVBMWIYQQ-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.77
Rot. Bonds6

About methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate

methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 90152867) has the molecular formula C25H21F2N3O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
PubChem CID90152867
Molecular FormulaC25H21F2N3O2
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namemethyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1c(F)cc2c(ccn2Cc2ccccc2)c1F
InChIInChI=1S/C25H21F2N3O2/c1-32-25(31)19-11-17(16-7-8-16)13-28-24(19)29-23-20(26)12-21-18(22(23)27)9-10-30(21)14-15-5-3-2-4-6-15/h2-6,9-13,16H,7-8,14H2,1H3,(H,28,29)
InChIKeyNTQACOVBMWIYQQ-UHFFFAOYSA-N
XLogP5.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate (CID 90152867) is methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Nc1c(F)cc2c(ccn2Cc2ccccc2)c1F.
What is the InChIKey of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is NTQACOVBMWIYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2/c1-32-25(31)19-11-17(16-7-8-16)13-28-24(19)29-23-20(26)12-21-18(22(23)27)9-10-30(21)14-15-5-3-2-4-6-15/h2-6,9-13,16H,7-8,14H2,1H3,(H,28,29).
What are the key properties of methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate?
methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 90152867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).