2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H26F2N6O4 — CID 156890668

About 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890668) has the molecular formula C22H26F2N6O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890668
• Molecular Formula: C22H26F2N6O4
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.20
• IUPAC Name: 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Nc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC3CC3)c2c1/C=C/C(=O)N1CCC(F)(F)CC1
• InChI: InChI=1S/C22H26F2N6O4/c23-22(24)7-9-28(10-8-22)15(31)6-5-14-17(25)27-30-19(14)29(11-12-1-2-12)20(33)16(21(30)34)18(32)26-13-3-4-13/h5-6,12-13,33H,1-4,7-11H2,(H2,25,27)(H,26,32)/b6-5+
• InChIKey: NHIRQOAEFFJFKN-AATRIKPKSA-N
• XLogP: 1.36
• TPSA: 134.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890668) is 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is Nc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC3CC3)c2c1/C=C/C(=O)N1CCC(F)(F)CC1.

What is the InChIKey of 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is NHIRQOAEFFJFKN-AATRIKPKSA-N. The full InChI is InChI=1S/C22H26F2N6O4/c23-22(24)7-9-28(10-8-22)15(31)6-5-14-17(25)27-30-19(14)29(11-12-1-2-12)20(33)16(21(30)34)18(32)26-13-3-4-13/h5-6,12-13,33H,1-4,7-11H2,(H2,25,27)(H,26,32)/b6-5+.

What are the key properties of 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-cyclopropyl-4-(cyclopropylmethyl)-3-[(E)-3-(4,4-difluoropiperidin-1-yl)-3-oxoprop-1-enyl]-5-hydroxy-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).