3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid

C24H27N5O5 — CID 134456576

IUPAC3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1C(=O)O
InChIInChI=1S/C24H27N5O5/c1-13-25-20-17(26-16-7-5-6-15(24(31)32)21(16)33-2)12-18(28-23(30)14-9-10-14)27-22(20)29(13)19-8-3-4-11-34-19/h5-7,12,14,19H,3-4,8-11H2,1-2H3,(H,31,32)(H2,26,27,28,30)
InChIKeyJDXNVIMKNLHFBF-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.24
Rot. Bonds7

About 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid

3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid (PubChem CID 134456576) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid
PubChem CID134456576
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1C(=O)O
InChIInChI=1S/C24H27N5O5/c1-13-25-20-17(26-16-7-5-6-15(24(31)32)21(16)33-2)12-18(28-23(30)14-9-10-14)27-22(20)29(13)19-8-3-4-11-34-19/h5-7,12,14,19H,3-4,8-11H2,1-2H3,(H,31,32)(H2,26,27,28,30)
InChIKeyJDXNVIMKNLHFBF-UHFFFAOYSA-N
XLogP4.24
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid (CID 134456576) is 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid is COc1c(Nc2cc(NC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1C(=O)O.
What is the InChIKey of 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid?
The InChIKey is JDXNVIMKNLHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-13-25-20-17(26-16-7-5-6-15(24(31)32)21(16)33-2)12-18(28-23(30)14-9-10-14)27-22(20)29(13)19-8-3-4-11-34-19/h5-7,12,14,19H,3-4,8-11H2,1-2H3,(H,31,32)(H2,26,27,28,30).
What are the key properties of 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid?
3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyclopropanecarbonylamino)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 134456576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).