N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide

C28H39N7O2 — CID 145493466

About N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide

N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 145493466) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide
• PubChem CID: 145493466
• Molecular Formula: C28H39N7O2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide
• SMILES: CC1(C)c2[nH]nc(NC(=O)c3ccccn3)c2CN1C(=O)N1CC2CCCN2C[C@@H]1CC1CCCCC1
• InChI: InChI=1S/C28H39N7O2/c1-28(2)24-22(25(32-31-24)30-26(36)23-12-6-7-13-29-23)18-35(28)27(37)34-17-20-11-8-14-33(20)16-21(34)15-19-9-4-3-5-10-19/h6-7,12-13,19-21H,3-5,8-11,14-18H2,1-2H3,(H2,30,31,32,36)/t20?,21-/m0/s1
• InChIKey: RPSNRFSQCWIJPP-LBAQZLPGSA-N
• XLogP: 4.35
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide (CID 145493466) is N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide is CC1(C)c2[nH]nc(NC(=O)c3ccccn3)c2CN1C(=O)N1CC2CCCN2C[C@@H]1CC1CCCCC1.

What is the InChIKey of N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide?

The InChIKey is RPSNRFSQCWIJPP-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-28(2)24-22(25(32-31-24)30-26(36)23-12-6-7-13-29-23)18-35(28)27(37)34-17-20-11-8-14-33(20)16-21(34)15-19-9-4-3-5-10-19/h6-7,12-13,19-21H,3-5,8-11,14-18H2,1-2H3,(H2,30,31,32,36)/t20?,21-/m0/s1.

What are the key properties of N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide?

N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 505.67 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S)-3-(cyclohexylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 145493466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).