N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C39H48N8O4 — CID 71612215

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 71612215) has the molecular formula C39H48N8O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
• PubChem CID: 71612215
• Molecular Formula: C39H48N8O4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.38
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C39H48N8O4/c1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48/h8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49)/t32-/m0/s1
• InChIKey: QIFNFHGDTNEMLE-YTTGMZPUSA-N
• XLogP: 5.43
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 71612215) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cnc(N4CCCC4)nc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

The InChIKey is QIFNFHGDTNEMLE-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H48N8O4/c1-4-6-16-44(17-7-5-2)38(51)34-20-27(3)47(43-34)35-15-14-31(42-36(49)30-23-40-39(41-24-30)45-18-10-11-19-45)22-33(35)37(50)46-25-29-13-9-8-12-28(29)21-32(46)26-48/h8-9,12-15,20,22-24,32,48H,4-7,10-11,16-19,21,25-26H2,1-3H3,(H,42,49)/t32-/m0/s1.

What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 692.87 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 71612215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).