[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C30H38F3N5O3 — CID 53497457

About [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 53497457) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 53497457
• Molecular Formula: C30H38F3N5O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.29
• IUPAC Name: [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
• SMILES: CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1
• InChI: InChI=1S/C30H38F3N5O3/c1-18-26(29(39)37-12-8-23(9-13-37)34-24-10-14-41-17-25(24)40-2)35-27(20-3-4-20)36-28(18)38-11-7-19-5-6-22(30(31,32)33)15-21(19)16-38/h5-6,15,20,23-25,34H,3-4,7-14,16-17H2,1-2H3/t24-,25+/m1/s1
• InChIKey: ATSMDLUQXUHJCZ-RPBOFIJWSA-N
• XLogP: 4.24
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 53497457) is [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2nc(C3CC3)nc(N3CCc4ccc(C(F)(F)F)cc4C3)c2C)CC1.

What is the InChIKey of [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

The InChIKey is ATSMDLUQXUHJCZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H38F3N5O3/c1-18-26(29(39)37-12-8-23(9-13-37)34-24-10-14-41-17-25(24)40-2)35-27(20-3-4-20)36-28(18)38-11-7-19-5-6-22(30(31,32)33)15-21(19)16-38/h5-6,15,20,23-25,34H,3-4,7-14,16-17H2,1-2H3/t24-,25+/m1/s1.

What are the key properties of [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?

[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 573.66 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 53497457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).