2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H27N5O4 — CID 15958161

IUPAC2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccoc3)cnc12
InChIInChI=1S/C28H27N5O4/c34-27(32-24(28(35)36)12-19-13-29-23-9-5-4-8-20(19)23)22-15-31-33-25(17-6-2-1-3-7-17)21(14-30-26(22)33)18-10-11-37-16-18/h4-5,8-11,13-17,24,29H,1-3,6-7,12H2,(H,32,34)(H,35,36)
InChIKeyHORXWAVWZKJFBC-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.94
Rot. Bonds7

About 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 15958161) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID15958161
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccoc3)cnc12
InChIInChI=1S/C28H27N5O4/c34-27(32-24(28(35)36)12-19-13-29-23-9-5-4-8-20(19)23)22-15-31-33-25(17-6-2-1-3-7-17)21(14-30-26(22)33)18-10-11-37-16-18/h4-5,8-11,13-17,24,29H,1-3,6-7,12H2,(H,32,34)(H,35,36)
InChIKeyHORXWAVWZKJFBC-UHFFFAOYSA-N
XLogP4.94
TPSA125.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 15958161) is 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccoc3)cnc12.
What is the InChIKey of 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HORXWAVWZKJFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c34-27(32-24(28(35)36)12-19-13-29-23-9-5-4-8-20(19)23)22-15-31-33-25(17-6-2-1-3-7-17)21(14-30-26(22)33)18-10-11-37-16-18/h4-5,8-11,13-17,24,29H,1-3,6-7,12H2,(H,32,34)(H,35,36).
What are the key properties of 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 497.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-cyclohexyl-6-(furan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15958161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).