1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

C32H26F3N5O2S — CID 170096355

IUPAC1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC(F)F)cn2)C1
InChIInChI=1S/C32H26F3N5O2S/c1-2-27(41)39-16-23(17-39)40-15-21(14-37-40)30-28(24-6-5-22(33)12-26(24)42-32(34)35)31-25(8-10-43-31)29(38-30)19-3-4-20-13-36-9-7-18(20)11-19/h2-6,8,10-12,14-15,23,32,36H,1,7,9,13,16-17H2
InChIKeyPHWPNHWPTBPZFY-UHFFFAOYSA-N
MW601.65 g/mol
LogP6.45
Rot. Bonds7

About 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 170096355) has the molecular formula C32H26F3N5O2S and a molecular weight of 601.65 g/mol. Its IUPAC name is 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID170096355
Molecular FormulaC32H26F3N5O2S
Molecular Weight601.65 g/mol
Exact Mass601.18
IUPAC Name1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC(F)F)cn2)C1
InChIInChI=1S/C32H26F3N5O2S/c1-2-27(41)39-16-23(17-39)40-15-21(14-37-40)30-28(24-6-5-22(33)12-26(24)42-32(34)35)31-25(8-10-43-31)29(38-30)19-3-4-20-13-36-9-7-18(20)11-19/h2-6,8,10-12,14-15,23,32,36H,1,7,9,13,16-17H2
InChIKeyPHWPNHWPTBPZFY-UHFFFAOYSA-N
XLogP6.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[4-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169134356
1-[3-[4-[4-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169135619
1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169134460
1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135709
1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-ol
CID 170095957
1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
CID 169134767
1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169135054
5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one
CID 169134698
5-[4-(2-amino-4-pyridinyl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyridin-2-one
CID 169134816
1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135338
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 170098768
(1-prop-2-enoylazetidin-2-yl)methyl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
CID 176700573

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 170096355) is 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC(F)F)cn2)C1.
What is the InChIKey of 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is PHWPNHWPTBPZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O2S/c1-2-27(41)39-16-23(17-39)40-15-21(14-37-40)30-28(24-6-5-22(33)12-26(24)42-32(34)35)31-25(8-10-43-31)29(38-30)19-3-4-20-13-36-9-7-18(20)11-19/h2-6,8,10-12,14-15,23,32,36H,1,7,9,13,16-17H2.
What are the key properties of 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 601.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170096355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).