2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid

C27H30N6O5 — CID 118914282

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccc(CN5CCOCC5)cc4)cc3n2C(=O)O)cn1
InChIInChI=1S/C27H30N6O5/c1-27(2,3)38-26(36)32-17-20(15-29-32)22-12-19-14-28-24(13-23(19)33(22)25(34)35)30-21-6-4-18(5-7-21)16-31-8-10-37-11-9-31/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,28,30)(H,34,35)
InChIKeyGIMASWFLPVAGCP-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.78
Rot. Bonds5

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid (PubChem CID 118914282) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
PubChem CID118914282
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccc(CN5CCOCC5)cc4)cc3n2C(=O)O)cn1
InChIInChI=1S/C27H30N6O5/c1-27(2,3)38-26(36)32-17-20(15-29-32)22-12-19-14-28-24(13-23(19)33(22)25(34)35)30-21-6-4-18(5-7-21)16-31-8-10-37-11-9-31/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,28,30)(H,34,35)
InChIKeyGIMASWFLPVAGCP-UHFFFAOYSA-N
XLogP4.78
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid (CID 118914282) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid is CC(C)(C)OC(=O)n1cc(-c2cc3cnc(Nc4ccc(CN5CCOCC5)cc4)cc3n2C(=O)O)cn1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The InChIKey is GIMASWFLPVAGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-27(2,3)38-26(36)32-17-20(15-29-32)22-12-19-14-28-24(13-23(19)33(22)25(34)35)30-21-6-4-18(5-7-21)16-31-8-10-37-11-9-31/h4-7,12-15,17H,8-11,16H2,1-3H3,(H,28,30)(H,34,35).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 118914282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).