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

C32H26F2N6O5 — CID 158042144

IUPAC(6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)[C@@H]3C[C@@H](O)CN3C1=O)CC(C(=O)c1cnn(-c3cnc(Oc4c(F)cccc4F)cc3C)c1N)=C2
InChIInChI=1S/C32H26F2N6O5/c1-15-6-17-8-19(9-18(17)10-24(15)39-31(43)25-11-20(41)14-38(25)32(39)44)28(42)21-12-37-40(30(21)35)26-13-36-27(7-16(26)2)45-29-22(33)4-3-5-23(29)34/h3-8,10,12-13,20,25,41H,9,11,14,35H2,1-2H3/t20-,25+/m1/s1
InChIKeyFIMFAJLTAMTGPQ-NLFFAJNJSA-N
MW612.59 g/mol
LogP4.26
Rot. Bonds6

About (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-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-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 158042144) has the molecular formula C32H26F2N6O5 and a molecular weight of 612.59 g/mol. Its IUPAC name is (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-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-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID158042144
Molecular FormulaC32H26F2N6O5
Molecular Weight612.59 g/mol
Exact Mass612.19
IUPAC Name(6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)[C@@H]3C[C@@H](O)CN3C1=O)CC(C(=O)c1cnn(-c3cnc(Oc4c(F)cccc4F)cc3C)c1N)=C2
InChIInChI=1S/C32H26F2N6O5/c1-15-6-17-8-19(9-18(17)10-24(15)39-31(43)25-11-20(41)14-38(25)32(39)44)28(42)21-12-37-40(30(21)35)26-13-36-27(7-16(26)2)45-29-22(33)4-3-5-23(29)34/h3-8,10,12-13,20,25,41H,9,11,14,35H2,1-2H3/t20-,25+/m1/s1
InChIKeyFIMFAJLTAMTGPQ-NLFFAJNJSA-N
XLogP4.26
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(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
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
CID 159029607
[5-amino-1-[6-(2-chloro-6-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-chloro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 158114638
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 149023419
tert-butyl 3-[[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(2,2-difluoroethoxy)-3H-inden-5-yl]methyl]azetidine-1-carboxylate
CID 158836292
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-inden-2-yl]methanone
CID 159165048
1-[4-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone
CID 148843190
1-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]pyrrolidin-2-one
CID 159598718
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-1H-inden-5-yl]methanesulfonamide
CID 148925734
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone
CID 152793739
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(2-chlorophenyl)-5-[1-(1,1-dioxothietan-3-yl)piperidin-4-yl]oxy-1H-inden-2-yl]methanone
CID 149112205
2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]methylsulfonyl]-N-propan-2-ylacetamide
CID 159607861

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-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-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 158042144) is (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-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-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-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-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1cc2c(cc1N1C(=O)[C@@H]3C[C@@H](O)CN3C1=O)CC(C(=O)c1cnn(-c3cnc(Oc4c(F)cccc4F)cc3C)c1N)=C2.
What is the InChIKey of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is FIMFAJLTAMTGPQ-NLFFAJNJSA-N. The full InChI is InChI=1S/C32H26F2N6O5/c1-15-6-17-8-19(9-18(17)10-24(15)39-31(43)25-11-20(41)14-38(25)32(39)44)28(42)21-12-37-40(30(21)35)26-13-36-27(7-16(26)2)45-29-22(33)4-3-5-23(29)34/h3-8,10,12-13,20,25,41H,9,11,14,35H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-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-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 612.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-2-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 158042144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).