cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide

C24H27ClFN5O2 — CID 163277919

About cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide

cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide (PubChem CID 163277919) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
• PubChem CID: 163277919
• Molecular Formula: C24H27ClFN5O2
• Molecular Weight: 471.96 g/mol
• Exact Mass: 471.18
• IUPAC Name: cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
• SMILES: C[C@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC[C@@H]5C#N)ncc4cc3Cl)CC2)COC[C@H]1F
• InChI: InChI=1S/C24H27ClFN5O2/c1-24(14-33-13-21(24)26)31-6-4-30(5-7-31)20-9-16-10-22(28-12-17(16)8-19(20)25)29-23(32)18-3-2-15(18)11-27/h8-10,12,15,18,21H,2-7,13-14H2,1H3,(H,28,29,32)/t15-,18+,21-,24+/m1/s1
• InChIKey: ZVFXJKHZIQETKE-QYIOTKNASA-N
• XLogP: 3.63
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.96
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide (CID 163277919) is cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?

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

What is the InChIKey of cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?

The InChIKey is ZVFXJKHZIQETKE-QYIOTKNASA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-24(14-33-13-21(24)26)31-6-4-30(5-7-31)20-9-16-10-22(28-12-17(16)8-19(20)25)29-23(32)18-3-2-15(18)11-27/h8-10,12,15,18,21H,2-7,13-14H2,1H3,(H,28,29,32)/t15-,18+,21-,24+/m1/s1.

What are the key properties of cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?

cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 163277919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).