N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide

C24H27ClF2N4O3 — CID 164514513

About N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide

N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide (PubChem CID 164514513) has the molecular formula C24H27ClF2N4O3 and a molecular weight of 492.95 g/mol. Its IUPAC name is N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide
• PubChem CID: 164514513
• Molecular Formula: C24H27ClF2N4O3
• Molecular Weight: 492.95 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide
• SMILES: C[C@@]1(N2CCN(c3cc4cc(NC(=O)C5CC56CC6(F)F)ncc4cc3Cl)CC2)COC[C@@H]1O
• InChI: InChI=1S/C24H27ClF2N4O3/c1-22(13-34-11-19(22)32)31-4-2-30(3-5-31)18-7-14-8-20(28-10-15(14)6-17(18)25)29-21(33)16-9-23(16)12-24(23,26)27/h6-8,10,16,19,32H,2-5,9,11-13H2,1H3,(H,28,29,33)/t16?,19-,22+,23?/m0/s1
• InChIKey: YVKTUSRKFJCGQB-SNHCEJHASA-N
• XLogP: 3.14
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.95
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide?

The IUPAC name of N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide (CID 164514513) is N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide.

What is the SMILES notation for N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide?

The canonical SMILES for N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide is C[C@@]1(N2CCN(c3cc4cc(NC(=O)C5CC56CC6(F)F)ncc4cc3Cl)CC2)COC[C@@H]1O.

What is the InChIKey of N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide?

The InChIKey is YVKTUSRKFJCGQB-SNHCEJHASA-N. The full InChI is InChI=1S/C24H27ClF2N4O3/c1-22(13-34-11-19(22)32)31-4-2-30(3-5-31)18-7-14-8-20(28-10-15(14)6-17(18)25)29-21(33)16-9-23(16)12-24(23,26)27/h6-8,10,16,19,32H,2-5,9,11-13H2,1H3,(H,28,29,33)/t16?,19-,22+,23?/m0/s1.

What are the key properties of N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide?

N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide has a molecular weight of 492.95 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2,2-difluorospiro[2.2]pentane-5-carboxamide is sourced from PubChem (CID 164514513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).