N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide

C27H31N7O4S — CID 68882529

About N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide

N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 68882529) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

• Compound Name: N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide
• PubChem CID: 68882529
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide
• SMILES: O=C(CCCN1CCCC1)Nc1ccc(C2=C3C(=O)c4c(NC(=O)NN5CCOCC5)cccc4C3N=N2)s1
• InChI: InChI=1S/C27H31N7O4S/c35-20(7-4-12-33-10-1-2-11-33)29-21-9-8-19(39-21)25-23-24(30-31-25)17-5-3-6-18(22(17)26(23)36)28-27(37)32-34-13-15-38-16-14-34/h3,5-6,8-9,24H,1-2,4,7,10-16H2,(H,29,35)(H2,28,32,37)
• InChIKey: WIOSZBRINMEYJG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 127.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide?

The IUPAC name of N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide (CID 68882529) is N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide.

What is the SMILES notation for N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide?

The canonical SMILES for N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide is O=C(CCCN1CCCC1)Nc1ccc(C2=C3C(=O)c4c(NC(=O)NN5CCOCC5)cccc4C3N=N2)s1.

What is the InChIKey of N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide?

The InChIKey is WIOSZBRINMEYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c35-20(7-4-12-33-10-1-2-11-33)29-21-9-8-19(39-21)25-23-24(30-31-25)17-5-3-6-18(22(17)26(23)36)28-27(37)32-34-13-15-38-16-14-34/h3,5-6,8-9,24H,1-2,4,7,10-16H2,(H,29,35)(H2,28,32,37).

What are the key properties of N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide?

N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 549.66 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-8bH-indeno[1,2-c]pyrazol-3-yl]thiophen-2-yl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 68882529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).