N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide

C28H36ClF2N5O — CID 121283332

About N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide

N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide (PubChem CID 121283332) has the molecular formula C28H36ClF2N5O and a molecular weight of 532.08 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide
• PubChem CID: 121283332
• Molecular Formula: C28H36ClF2N5O
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide
• SMILES: O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCC(F)(F)CC1)Cc1ncccc1Cl
• InChI: InChI=1S/C28H36ClF2N5O/c29-24-4-2-11-32-26(24)20-36(16-15-34-13-9-28(30,31)10-14-34)27(37)17-33-25-5-1-3-22-19-35(12-8-23(22)25)18-21-6-7-21/h1-5,11,21,33H,6-10,12-20H2
• InChIKey: MCRKFLDWPZNNNK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide?

The IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide (CID 121283332) is N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide.

What is the SMILES notation for N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide?

The canonical SMILES for N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide is O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCC(F)(F)CC1)Cc1ncccc1Cl.

What is the InChIKey of N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide?

The InChIKey is MCRKFLDWPZNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClF2N5O/c29-24-4-2-11-32-26(24)20-36(16-15-34-13-9-28(30,31)10-14-34)27(37)17-33-25-5-1-3-22-19-35(12-8-23(22)25)18-21-6-7-21/h1-5,11,21,33H,6-10,12-20H2.

What are the key properties of N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide?

N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide has a molecular weight of 532.08 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-pyridinyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 121283332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).