N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H36FN5O2 — CID 172536224

About N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 172536224) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 172536224
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cc1cc2cnc(NC(=O)C3C(C)C3c3cnn(C)c3)cc2cc1C1CCN(C2(C)COCC2F)CC1
• InChI: InChI=1S/C29H36FN5O2/c1-17-9-21-12-31-25(33-28(36)27-18(2)26(27)22-13-32-34(4)14-22)11-20(21)10-23(17)19-5-7-35(8-6-19)29(3)16-37-15-24(29)30/h9-14,18-19,24,26-27H,5-8,15-16H2,1-4H3,(H,31,33,36)
• InChIKey: GDICLKOACWFMNL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 172536224) is N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1cc2cnc(NC(=O)C3C(C)C3c3cnn(C)c3)cc2cc1C1CCN(C2(C)COCC2F)CC1.

What is the InChIKey of N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is GDICLKOACWFMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-17-9-21-12-31-25(33-28(36)27-18(2)26(27)22-13-32-34(4)14-22)11-20(21)10-23(17)19-5-7-35(8-6-19)29(3)16-37-15-24(29)30/h9-14,18-19,24,26-27H,5-8,15-16H2,1-4H3,(H,31,33,36).

What are the key properties of N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]-7-methylisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).