3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid

C20H19N5O4 — CID 171389869

IUPAC3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCn1c(C(=O)O)c(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c2cccnc21
InChIInChI=1S/C20H19N5O4/c1-25-16(19(27)28)15(14-3-2-10-21-17(14)25)24-18(26)11-4-6-12(7-5-11)22-20(29)23-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,24,26)(H,27,28)(H2,22,23,29)
InChIKeyKIFMKXWFBOXZHD-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.81
Rot. Bonds5

About 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid

3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 171389869) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID171389869
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCn1c(C(=O)O)c(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c2cccnc21
InChIInChI=1S/C20H19N5O4/c1-25-16(19(27)28)15(14-3-2-10-21-17(14)25)24-18(26)11-4-6-12(7-5-11)22-20(29)23-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,24,26)(H,27,28)(H2,22,23,29)
InChIKeyKIFMKXWFBOXZHD-UHFFFAOYSA-N
XLogP2.81
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 171389869) is 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid is Cn1c(C(=O)O)c(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c2cccnc21.
What is the InChIKey of 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is KIFMKXWFBOXZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-25-16(19(27)28)15(14-3-2-10-21-17(14)25)24-18(26)11-4-6-12(7-5-11)22-20(29)23-13-8-9-13/h2-7,10,13H,8-9H2,1H3,(H,24,26)(H,27,28)(H2,22,23,29).
What are the key properties of 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid?
3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 171389869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).