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

C38H38F2N6O3 — CID 176701915

About 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

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 (PubChem CID 176701915) has the molecular formula C38H38F2N6O3 and a molecular weight of 664.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176701915
• Molecular Formula: C38H38F2N6O3
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.30
• IUPAC Name: 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
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(C)nn(C)c5c4)c4c(c3-c3c(F)cc(F)cc3OC3CC(O)C3)CCC4)cc2[C@H]1C
• InChI: InChI=1S/C38H38F2N6O3/c1-6-34(48)45-18-19(2)46-31(21(45)4)17-30(43-46)38-35(36-29(40)13-23(39)14-33(36)49-25-15-24(47)16-25)27-8-7-9-28(27)37(41-38)22-10-11-26-20(3)42-44(5)32(26)12-22/h6,10-14,17,19,21,24-25,47H,1,7-9,15-16,18H2,2-5H3/t19-,21+,24?,25?/m0/s1
• InChIKey: ZPIZMDVWPYHQFU-ZPGREYIOSA-N
• XLogP: 6.79
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(C)nn(C)c5c4)c4c(c3-c3c(F)cc(F)cc3OC3CC(O)C3)CCC4)cc2[C@H]1C.

What is the InChIKey of 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?

The InChIKey is ZPIZMDVWPYHQFU-ZPGREYIOSA-N. The full InChI is InChI=1S/C38H38F2N6O3/c1-6-34(48)45-18-19(2)46-31(21(45)4)17-30(43-46)38-35(36-29(40)13-23(39)14-33(36)49-25-15-24(47)16-25)27-8-7-9-28(27)37(41-38)22-10-11-26-20(3)42-44(5)32(26)12-22/h6,10-14,17,19,21,24-25,47H,1,7-9,15-16,18H2,2-5H3/t19-,21+,24?,25?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 664.76 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176701915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).