trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide

C23H26ClF3N4O2 — CID 163277446

About trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide (PubChem CID 163277446) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 163277446
• Molecular Formula: C23H26ClF3N4O2
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.17
• IUPAC Name: trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide
• SMILES: C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@H]5C(F)F)ncc4cc3Cl)CC2)COC[C@@H]1F
• InChI: InChI=1S/C23H26ClF3N4O2/c1-23(12-33-11-19(23)25)31-4-2-30(3-5-31)18-7-13-8-20(28-10-14(13)6-17(18)24)29-22(32)16-9-15(16)21(26)27/h6-8,10,15-16,19,21H,2-5,9,11-12H2,1H3,(H,28,29,32)/t15-,16-,19+,23-/m1/s1
• InChIKey: OMNQNUUPJMZJKL-ZAEZVXHUSA-N
• XLogP: 3.98
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide (CID 163277446) is trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide is C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@H]5C(F)F)ncc4cc3Cl)CC2)COC[C@@H]1F.

What is the InChIKey of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is OMNQNUUPJMZJKL-ZAEZVXHUSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c1-23(12-33-11-19(23)25)31-4-2-30(3-5-31)18-7-13-8-20(28-10-14(13)6-17(18)24)29-22(32)16-9-15(16)21(26)27/h6-8,10,15-16,19,21H,2-5,9,11-12H2,1H3,(H,28,29,32)/t15-,16-,19+,23-/m1/s1.

What are the key properties of trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide?

trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).