2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid

C30H30Cl2FN5O3 — CID 155413002

IUPAC2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid
SMILESO=C(O)C(c1ncn2c1CC(F)C2)n1cc2c(Cl)cc(-c3ccc(CN4CCC5(CC4)CC(O)C5)cc3)c(Cl)c2n1
InChIInChI=1S/C30H30Cl2FN5O3/c31-23-10-21(18-3-1-17(2-4-18)13-36-7-5-30(6-8-36)11-20(39)12-30)25(32)26-22(23)15-38(35-26)28(29(40)41)27-24-9-19(33)14-37(24)16-34-27/h1-4,10,15-16,19-20,28,39H,5-9,11-14H2,(H,40,41)
InChIKeyYHQNLQDXLJJQEG-UHFFFAOYSA-N
MW598.51 g/mol
LogP5.51
Rot. Bonds6

About 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid

2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid (PubChem CID 155413002) has the molecular formula C30H30Cl2FN5O3 and a molecular weight of 598.51 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(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-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid
PubChem CID155413002
Molecular FormulaC30H30Cl2FN5O3
Molecular Weight598.51 g/mol
Exact Mass597.17
IUPAC Name2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid
SMILESO=C(O)C(c1ncn2c1CC(F)C2)n1cc2c(Cl)cc(-c3ccc(CN4CCC5(CC4)CC(O)C5)cc3)c(Cl)c2n1
InChIInChI=1S/C30H30Cl2FN5O3/c31-23-10-21(18-3-1-17(2-4-18)13-36-7-5-30(6-8-36)11-20(39)12-30)25(32)26-22(23)15-38(35-26)28(29(40)41)27-24-9-19(33)14-37(24)16-34-27/h1-4,10,15-16,19-20,28,39H,5-9,11-14H2,(H,40,41)
InChIKeyYHQNLQDXLJJQEG-UHFFFAOYSA-N
XLogP5.51
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(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-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(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-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid (CID 155413002) is 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(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-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(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-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid is O=C(O)C(c1ncn2c1CC(F)C2)n1cc2c(Cl)cc(-c3ccc(CN4CCC5(CC4)CC(O)C5)cc3)c(Cl)c2n1.
What is the InChIKey of 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid?
The InChIKey is YHQNLQDXLJJQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O3/c31-23-10-21(18-3-1-17(2-4-18)13-36-7-5-30(6-8-36)11-20(39)12-30)25(32)26-22(23)15-38(35-26)28(29(40)41)27-24-9-19(33)14-37(24)16-34-27/h1-4,10,15-16,19-20,28,39H,5-9,11-14H2,(H,40,41).
What are the key properties of 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid?
2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid has a molecular weight of 598.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[4-[(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]indazol-2-yl]-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetic acid is sourced from PubChem (CID 155413002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).