N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C25H29FN6O2 — CID 24765704

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 24765704) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 24765704
• Molecular Formula: C25H29FN6O2
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.23
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C25H29FN6O2/c1-25(2)21-18(22(30-29-21)28-23(33)17-12-8-9-13-19(17)26)14-32(25)24(34)27-20(15-31(3)4)16-10-6-5-7-11-16/h5-13,20H,14-15H2,1-4H3,(H,27,34)(H2,28,29,30,33)/t20-/m1/s1
• InChIKey: GOMMKIIJNUTWRK-HXUWFJFHSA-N
• XLogP: 3.86
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 24765704) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is GOMMKIIJNUTWRK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-25(2)21-18(22(30-29-21)28-23(33)17-12-8-9-13-19(17)26)14-32(25)24(34)27-20(15-31(3)4)16-10-6-5-7-11-16/h5-13,20H,14-15H2,1-4H3,(H,27,34)(H2,28,29,30,33)/t20-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 24765704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).