2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid

C29H28Cl2FN5O4 — CID 155412995

IUPAC2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESO=C(O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(OCCN4CC5(CC(O)C5)C4)cc3)c(Cl)c2n1
InChIInChI=1S/C29H28Cl2FN5O4/c30-22-8-20(16-1-3-19(4-2-16)41-6-5-35-13-29(14-35)9-18(38)10-29)24(31)25-21(22)12-37(34-25)27(28(39)40)26-23-7-17(32)11-36(23)15-33-26/h1-4,8,12,15,17-18,27,38H,5-7,9-11,13-14H2,(H,39,40)/t17-,27?/m1/s1
InChIKeyXXLHAYJZMOUJPN-MOJDWNGGSA-N
MW600.48 g/mol
LogP4.61
Rot. Bonds8

About 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid

2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid (PubChem CID 155412995) has the molecular formula C29H28Cl2FN5O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
PubChem CID155412995
Molecular FormulaC29H28Cl2FN5O4
Molecular Weight600.48 g/mol
Exact Mass599.15
IUPAC Name2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESO=C(O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(OCCN4CC5(CC(O)C5)C4)cc3)c(Cl)c2n1
InChIInChI=1S/C29H28Cl2FN5O4/c30-22-8-20(16-1-3-19(4-2-16)41-6-5-35-13-29(14-35)9-18(38)10-29)24(31)25-21(22)12-37(34-25)27(28(39)40)26-23-7-17(32)11-36(23)15-33-26/h1-4,8,12,15,17-18,27,38H,5-7,9-11,13-14H2,(H,39,40)/t17-,27?/m1/s1
InChIKeyXXLHAYJZMOUJPN-MOJDWNGGSA-N
XLogP4.61
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid (CID 155412995) is 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid is O=C(O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(OCCN4CC5(CC(O)C5)C4)cc3)c(Cl)c2n1.
What is the InChIKey of 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The InChIKey is XXLHAYJZMOUJPN-MOJDWNGGSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O4/c30-22-8-20(16-1-3-19(4-2-16)41-6-5-35-13-29(14-35)9-18(38)10-29)24(31)25-21(22)12-37(34-25)27(28(39)40)26-23-7-17(32)11-36(23)15-33-26/h1-4,8,12,15,17-18,27,38H,5-7,9-11,13-14H2,(H,39,40)/t17-,27?/m1/s1.
What are the key properties of 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid has a molecular weight of 600.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[4-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid is sourced from PubChem (CID 155412995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).