(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C32H25F2N5O5 — CID 162148717

IUPAC(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(F)c(N4C(=O)[C@@H]5C[C@@H](O)CN5C4=O)cc3C2)c1N
InChIInChI=1S/C32H25F2N5O5/c1-16-8-21(44-28-5-3-2-4-23(28)33)6-7-25(16)39-30(35)22(14-36-39)29(41)19-9-17-11-24(34)26(12-18(17)10-19)38-31(42)27-13-20(40)15-37(27)32(38)43/h2-9,11-12,14,20,27,40H,10,13,15,35H2,1H3/t20-,27+/m1/s1
InChIKeyZKXHQSFZBXQSLN-HRFSGMKKSA-N
MW597.58 g/mol
LogP4.56
Rot. Bonds6

About (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 162148717) has the molecular formula C32H25F2N5O5 and a molecular weight of 597.58 g/mol. Its IUPAC name is (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID162148717
Molecular FormulaC32H25F2N5O5
Molecular Weight597.58 g/mol
Exact Mass597.18
IUPAC Name(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(F)c(N4C(=O)[C@@H]5C[C@@H](O)CN5C4=O)cc3C2)c1N
InChIInChI=1S/C32H25F2N5O5/c1-16-8-21(44-28-5-3-2-4-23(28)33)6-7-25(16)39-30(35)22(14-36-39)29(41)19-9-17-11-24(34)26(12-18(17)10-19)38-31(42)27-13-20(40)15-37(27)32(38)43/h2-9,11-12,14,20,27,40H,10,13,15,35H2,1H3/t20-,27+/m1/s1
InChIKeyZKXHQSFZBXQSLN-HRFSGMKKSA-N
XLogP4.56
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 162148717) is (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(F)c(N4C(=O)[C@@H]5C[C@@H](O)CN5C4=O)cc3C2)c1N.
What is the InChIKey of (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ZKXHQSFZBXQSLN-HRFSGMKKSA-N. The full InChI is InChI=1S/C32H25F2N5O5/c1-16-8-21(44-28-5-3-2-4-23(28)33)6-7-25(16)39-30(35)22(14-36-39)29(41)19-9-17-11-24(34)26(12-18(17)10-19)38-31(42)27-13-20(40)15-37(27)32(38)43/h2-9,11-12,14,20,27,40H,10,13,15,35H2,1H3/t20-,27+/m1/s1.
What are the key properties of (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 597.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 162148717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).