3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid

C26H25N5O3 — CID 166774653

IUPAC3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid
SMILESO=C(NC1(C23CC2(C(=O)O)C3)CC1)c1cccc2ccn(CC3CC=C(c4cn[nH]c4)C=N3)c12
InChIInChI=1S/C26H25N5O3/c32-22(30-26(7-8-26)25-14-24(25,15-25)23(33)34)20-3-1-2-16-6-9-31(21(16)20)13-19-5-4-17(10-27-19)18-11-28-29-12-18/h1-4,6,9-12,19H,5,7-8,13-15H2,(H,28,29)(H,30,32)(H,33,34)
InChIKeyGVDXLPHDFHMHCI-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.42
Rot. Bonds7

About 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid

3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid (PubChem CID 166774653) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid
PubChem CID166774653
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid
SMILESO=C(NC1(C23CC2(C(=O)O)C3)CC1)c1cccc2ccn(CC3CC=C(c4cn[nH]c4)C=N3)c12
InChIInChI=1S/C26H25N5O3/c32-22(30-26(7-8-26)25-14-24(25,15-25)23(33)34)20-3-1-2-16-6-9-31(21(16)20)13-19-5-4-17(10-27-19)18-11-28-29-12-18/h1-4,6,9-12,19H,5,7-8,13-15H2,(H,28,29)(H,30,32)(H,33,34)
InChIKeyGVDXLPHDFHMHCI-UHFFFAOYSA-N
XLogP3.42
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid?
The IUPAC name of 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid (CID 166774653) is 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid?
The canonical SMILES for 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid is O=C(NC1(C23CC2(C(=O)O)C3)CC1)c1cccc2ccn(CC3CC=C(c4cn[nH]c4)C=N3)c12.
What is the InChIKey of 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid?
The InChIKey is GVDXLPHDFHMHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c32-22(30-26(7-8-26)25-14-24(25,15-25)23(33)34)20-3-1-2-16-6-9-31(21(16)20)13-19-5-4-17(10-27-19)18-11-28-29-12-18/h1-4,6,9-12,19H,5,7-8,13-15H2,(H,28,29)(H,30,32)(H,33,34).
What are the key properties of 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid?
3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[[5-(1H-pyrazol-4-yl)-2,3-dihydropyridin-2-yl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.0]butane-1-carboxylic acid is sourced from PubChem (CID 166774653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).