1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C38H38F2N6O4 — CID 176703560

About 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176703560) has the molecular formula C38H38F2N6O4 and a molecular weight of 680.76 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176703560
• Molecular Formula: C38H38F2N6O4
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.29
• IUPAC Name: 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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)n(C)nc5c4)c4c(c3-c3c(F)cc(F)cc3OC3CC(OC)C3)COC4)cc2[C@H]1C
• InChI: InChI=1S/C38H38F2N6O4/c1-7-34(47)45-16-19(2)46-32(21(45)4)15-31(43-46)38-35(36-29(40)11-23(39)12-33(36)50-25-13-24(14-25)48-6)27-17-49-18-28(27)37(41-38)22-8-9-26-20(3)44(5)42-30(26)10-22/h7-12,15,19,21,24-25H,1,13-14,16-18H2,2-6H3/t19-,21+,24?,25?/m0/s1
• InChIKey: PRJFCWLXVFJNPI-ZPGREYIOSA-N
• XLogP: 6.99
• TPSA: 96.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176703560) is 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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)n(C)nc5c4)c4c(c3-c3c(F)cc(F)cc3OC3CC(OC)C3)COC4)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is PRJFCWLXVFJNPI-ZPGREYIOSA-N. The full InChI is InChI=1S/C38H38F2N6O4/c1-7-34(47)45-16-19(2)46-32(21(45)4)15-31(43-46)38-35(36-29(40)11-23(39)12-33(36)50-25-13-24(14-25)48-6)27-17-49-18-28(27)37(41-38)22-8-9-26-20(3)44(5)42-30(26)10-22/h7-12,15,19,21,24-25H,1,13-14,16-18H2,2-6H3/t19-,21+,24?,25?/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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 680.76 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[7-[2,4-difluoro-6-(3-methoxycyclobutyl)oxyphenyl]-4-(2,3-dimethylindazol-6-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-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 176703560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).