1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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

C36H34F4N6O3S — CID 176703194

IUPAC1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)[C@H](C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC(F)F)cc2[C@H]1C
InChIInChI=1S/C36H34F4N6O3S/c1-5-30(47)45-7-8-46-28(20(45)3)16-27(43-46)34-32(31-25(38)14-23(37)15-29(31)48-9-10-49-36(39)40)35-24(6-11-50-35)33(42-34)21-13-22-18-44(4)19(2)12-26(22)41-17-21/h5-6,11,13-17,19-20,36H,1,7-10,12,18H2,2-4H3/t19-,20-/m1/s1
InChIKeyXVRMBFAYDBFNFU-WOJBJXKFSA-N
MW706.77 g/mol
LogP7.25
Rot. Bonds9

About 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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

1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 (PubChem CID 176703194) has the molecular formula C36H34F4N6O3S and a molecular weight of 706.77 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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.

Molecular Properties

Compound Name1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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
PubChem CID176703194
Molecular FormulaC36H34F4N6O3S
Molecular Weight706.77 g/mol
Exact Mass706.23
IUPAC Name1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)[C@H](C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC(F)F)cc2[C@H]1C
InChIInChI=1S/C36H34F4N6O3S/c1-5-30(47)45-7-8-46-28(20(45)3)16-27(43-46)34-32(31-25(38)14-23(37)15-29(31)48-9-10-49-36(39)40)35-24(6-11-50-35)33(42-34)21-13-22-18-44(4)19(2)12-26(22)41-17-21/h5-6,11,13-17,19-20,36H,1,7-10,12,18H2,2-4H3/t19-,20-/m1/s1
InChIKeyXVRMBFAYDBFNFU-WOJBJXKFSA-N
XLogP7.25
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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?
The IUPAC name of 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 176703194) is 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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.
What is the SMILES notation for 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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?
The canonical SMILES for 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 is C=CC(=O)N1CCn2nc(-c3nc(-c4cnc5c(c4)CN(C)[C@H](C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC(F)F)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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?
The InChIKey is XVRMBFAYDBFNFU-WOJBJXKFSA-N. The full InChI is InChI=1S/C36H34F4N6O3S/c1-5-30(47)45-7-8-46-28(20(45)3)16-27(43-46)34-32(31-25(38)14-23(37)15-29(31)48-9-10-49-36(39)40)35-24(6-11-50-35)33(42-34)21-13-22-18-44(4)19(2)12-26(22)41-17-21/h5-6,11,13-17,19-20,36H,1,7-10,12,18H2,2-4H3/t19-,20-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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?
1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 has a molecular weight of 706.77 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-[2-[2-(difluoromethoxy)ethoxy]-4,6-difluorophenyl]-4-[(7R)-6,7-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 is sourced from PubChem (CID 176703194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).