(3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone

C34H46F2N6O4 — CID 162745138

About (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 162745138) has the molecular formula C34H46F2N6O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 162745138
• Molecular Formula: C34H46F2N6O4
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.35
• IUPAC Name: (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone
• SMILES: CCC(CC)Oc1nc(NC2CCN(C(=O)C3CC(F)(F)C3)CC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1
• InChI: InChI=1S/C34H46F2N6O4/c1-3-26(4-2)46-33-38-27(17-30(39-33)37-25-10-14-40(15-11-25)31(44)24-18-34(35,36)19-24)32(45)42-16-12-28(29(43)21-42)41-13-9-22-7-5-6-8-23(22)20-41/h5-8,17,24-26,28-29,43H,3-4,9-16,18-21H2,1-2H3,(H,37,38,39)/t28-,29-/m1/s1
• InChIKey: FQLRAMMILREEOX-FQLXRVMXSA-N
• XLogP: 4.13
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone (CID 162745138) is (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone is CCC(CC)Oc1nc(NC2CCN(C(=O)C3CC(F)(F)C3)CC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1.

What is the InChIKey of (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone?

The InChIKey is FQLRAMMILREEOX-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H46F2N6O4/c1-3-26(4-2)46-33-38-27(17-30(39-33)37-25-10-14-40(15-11-25)31(44)24-18-34(35,36)19-24)32(45)42-16-12-28(29(43)21-42)41-13-9-22-7-5-6-8-23(22)20-41/h5-8,17,24-26,28-29,43H,3-4,9-16,18-21H2,1-2H3,(H,37,38,39)/t28-,29-/m1/s1.

What are the key properties of (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone?

(3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 640.78 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl)-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-pentan-3-yloxypyrimidin-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 162745138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).