ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

C32H37ClFN5O4 — CID 164945954

About ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 164945954) has the molecular formula C32H37ClFN5O4 and a molecular weight of 610.13 g/mol. Its IUPAC name is ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
• PubChem CID: 164945954
• Molecular Formula: C32H37ClFN5O4
• Molecular Weight: 610.13 g/mol
• Exact Mass: 609.25
• IUPAC Name: ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
• SMILES: CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc(OCCN4CCC(CO)CC4)cc3)c(Cl)c2n1
• InChI: InChI=1S/C32H37ClFN5O4/c1-3-42-32(41)31(30-27-15-23(34)16-38(27)19-35-30)39-17-26-20(2)14-25(28(33)29(26)36-39)22-4-6-24(7-5-22)43-13-12-37-10-8-21(18-40)9-11-37/h4-7,14,17,19,21,23,31,40H,3,8-13,15-16,18H2,1-2H3/t23-,31?/m1/s1
• InChIKey: YQCFHZCLVABVKF-WNEYBHKTSA-N
• XLogP: 4.99
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?

The IUPAC name of ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (CID 164945954) is ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(C)cc(-c3ccc(OCCN4CCC(CO)CC4)cc3)c(Cl)c2n1.

What is the InChIKey of ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?

The InChIKey is YQCFHZCLVABVKF-WNEYBHKTSA-N. The full InChI is InChI=1S/C32H37ClFN5O4/c1-3-42-32(41)31(30-27-15-23(34)16-38(27)19-35-30)39-17-26-20(2)14-25(28(33)29(26)36-39)22-4-6-24(7-5-22)43-13-12-37-10-8-21(18-40)9-11-37/h4-7,14,17,19,21,23,31,40H,3,8-13,15-16,18H2,1-2H3/t23-,31?/m1/s1.

What are the key properties of ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?

ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 610.13 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-chloro-6-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]phenyl]-4-methylindazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 164945954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).