1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile

C43H40FN9O3 — CID 166986428

IUPAC1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile
SMILESCc1cc(-c2nn3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(C#N)CC2)CC3)cc(C)c1F
InChIInChI=1S/C43H40FN9O3/c1-26-18-31(19-27(2)38(26)44)39-40(51-14-13-50(42(51)55)33-5-7-34-32(21-33)23-46-48(34)3)37-24-49(12-15-52(37)47-39)41(54)36-22-30-20-29(28-8-16-56-17-9-28)4-6-35(30)53(36)43(25-45)10-11-43/h4-7,13-14,18-23,28H,8-12,15-17,24H2,1-3H3
InChIKeyVDQKWUQVKXTZRS-UHFFFAOYSA-N
MW749.85 g/mol
LogP6.65
Rot. Bonds6

About 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile

1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile (PubChem CID 166986428) has the molecular formula C43H40FN9O3 and a molecular weight of 749.85 g/mol. Its IUPAC name is 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile
PubChem CID166986428
Molecular FormulaC43H40FN9O3
Molecular Weight749.85 g/mol
Exact Mass749.32
IUPAC Name1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile
SMILESCc1cc(-c2nn3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(C#N)CC2)CC3)cc(C)c1F
InChIInChI=1S/C43H40FN9O3/c1-26-18-31(19-27(2)38(26)44)39-40(51-14-13-50(42(51)55)33-5-7-34-32(21-33)23-46-48(34)3)37-24-49(12-15-52(37)47-39)41(54)36-22-30-20-29(28-8-16-56-17-9-28)4-6-35(30)53(36)43(25-45)10-11-43/h4-7,13-14,18-23,28H,8-12,15-17,24H2,1-3H3
InChIKeyVDQKWUQVKXTZRS-UHFFFAOYSA-N
XLogP6.65
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile (CID 166986428) is 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile is Cc1cc(-c2nn3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(C#N)CC2)CC3)cc(C)c1F.
What is the InChIKey of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile?
The InChIKey is VDQKWUQVKXTZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40FN9O3/c1-26-18-31(19-27(2)38(26)44)39-40(51-14-13-50(42(51)55)33-5-7-34-32(21-33)23-46-48(34)3)37-24-49(12-15-52(37)47-39)41(54)36-22-30-20-29(28-8-16-56-17-9-28)4-6-35(30)53(36)43(25-45)10-11-43/h4-7,13-14,18-23,28H,8-12,15-17,24H2,1-3H3.
What are the key properties of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile?
1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 749.85 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 166986428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).