1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C33H30F2N6O2 — CID 176703174

IUPAC1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4c(c3-c3c(F)cc(F)cc3OC)CCC4)cc2C1C
InChIInChI=1S/C33H30F2N6O2/c1-5-29(42)40-11-12-41-27(18(40)2)16-25(38-41)33-30(31-23(35)14-20(34)15-28(31)43-4)21-7-6-8-22(21)32(37-33)19-9-10-26-24(13-19)36-17-39(26)3/h5,9-10,13-18H,1,6-8,11-12H2,2-4H3
InChIKeyUYBYVRGDCIMQPT-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.03
Rot. Bonds5

About 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176703174) has the molecular formula C33H30F2N6O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID176703174
Molecular FormulaC33H30F2N6O2
Molecular Weight580.64 g/mol
Exact Mass580.24
IUPAC Name1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4c(c3-c3c(F)cc(F)cc3OC)CCC4)cc2C1C
InChIInChI=1S/C33H30F2N6O2/c1-5-29(42)40-11-12-41-27(18(40)2)16-25(38-41)33-30(31-23(35)14-20(34)15-28(31)43-4)21-7-6-8-22(21)32(37-33)19-9-10-26-24(13-19)36-17-39(26)3/h5,9-10,13-18H,1,6-8,11-12H2,2-4H3
InChIKeyUYBYVRGDCIMQPT-UHFFFAOYSA-N
XLogP6.03
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 176702584
7-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 176702550
1-[2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-1-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135065
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4S)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3-methylquinazolin-4-one
CID 169135161
7-[7-(2,4-difluoro-6-methoxyphenyl)-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 169136270
1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176701968
1-[(4R,7S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176702663
1-[(4R)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(2-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135128
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134676
1-[(4R,7S)-2-[4-[2,4-difluoro-6-(3-hydroxycyclobutyl)oxyphenyl]-1-(1,3-dimethylindazol-6-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176701915
1-[(4S,6R)-2-[4-[2,4-difluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176702477
1-[2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(1-methylindazol-6-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169134626

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176703174) is 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4c(c3-c3c(F)cc(F)cc3OC)CCC4)cc2C1C.
What is the InChIKey of 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is UYBYVRGDCIMQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2/c1-5-29(42)40-11-12-41-27(18(40)2)16-25(38-41)33-30(31-23(35)14-20(34)15-28(31)43-4)21-7-6-8-22(21)32(37-33)19-9-10-26-24(13-19)36-17-39(26)3/h5,9-10,13-18H,1,6-8,11-12H2,2-4H3.
What are the key properties of 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 580.64 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,4-difluoro-6-methoxyphenyl)-1-(1-methylbenzimidazol-5-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176703174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).