trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C28H32FN5O2 — CID 163277420

About trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 163277420) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 163277420
• Molecular Formula: C28H32FN5O2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.25
• IUPAC Name: trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: Cc1cc2cnc(NC(=O)[C@@H]3C[C@H]3c3ccccn3)cc2cc1N1CCN([C@]2(C)COC[C@@H]2F)CC1
• InChI: InChI=1S/C28H32FN5O2/c1-18-11-20-15-31-26(32-27(35)22-14-21(22)23-5-3-4-6-30-23)13-19(20)12-24(18)33-7-9-34(10-8-33)28(2)17-36-16-25(28)29/h3-6,11-13,15,21-22,25H,7-10,14,16-17H2,1-2H3,(H,31,32,35)/t21-,22-,25+,28-/m1/s1
• InChIKey: MAWKEOLREIJNPK-NQAWZUCOSA-N
• XLogP: 3.93
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 163277420) is trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is Cc1cc2cnc(NC(=O)[C@@H]3C[C@H]3c3ccccn3)cc2cc1N1CCN([C@]2(C)COC[C@@H]2F)CC1.

What is the InChIKey of trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is MAWKEOLREIJNPK-NQAWZUCOSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-18-11-20-15-31-26(32-27(35)22-14-21(22)23-5-3-4-6-30-23)13-19(20)12-24(18)33-7-9-34(10-8-33)28(2)17-36-16-25(28)29/h3-6,11-13,15,21-22,25H,7-10,14,16-17H2,1-2H3,(H,31,32,35)/t21-,22-,25+,28-/m1/s1.

What are the key properties of trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?

trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163277420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).