1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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

C37H37F2N5O3S — CID 170110049

IUPAC1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)cc2C1C
InChIInChI=1S/C37H37F2N5O3S/c1-5-32(46)43-13-14-44-30(22(43)3)19-29(41-44)36-34(33-28(39)17-26(38)18-31(33)47-20-21(2)45)37-27(10-15-48-37)35(40-36)25-7-6-23-8-11-42(4)12-9-24(23)16-25/h5-7,10,15-19,21-22,45H,1,8-9,11-14,20H2,2-4H3
InChIKeyFBTMHFKPVIPRML-UHFFFAOYSA-N
MW669.80 g/mol
LogP6.65
Rot. Bonds7

About 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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

1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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 (PubChem CID 170110049) has the molecular formula C37H37F2N5O3S and a molecular weight of 669.80 g/mol. Its IUPAC name is 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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.

Molecular Properties

Compound Name1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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
PubChem CID170110049
Molecular FormulaC37H37F2N5O3S
Molecular Weight669.80 g/mol
Exact Mass669.26
IUPAC Name1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)cc2C1C
InChIInChI=1S/C37H37F2N5O3S/c1-5-32(46)43-13-14-44-30(22(43)3)19-29(41-44)36-34(33-28(39)17-26(38)18-31(33)47-20-21(2)45)37-27(10-15-48-37)35(40-36)25-7-6-23-8-11-42(4)12-9-24(23)16-25/h5-7,10,15-19,21-22,45H,1,8-9,11-14,20H2,2-4H3
InChIKeyFBTMHFKPVIPRML-UHFFFAOYSA-N
XLogP6.65
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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?
The IUPAC name of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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 170110049) is 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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.
What is the SMILES notation for 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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?
The canonical SMILES for 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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 is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)O)cc2C1C.
What is the InChIKey of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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?
The InChIKey is FBTMHFKPVIPRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O3S/c1-5-32(46)43-13-14-44-30(22(43)3)19-29(41-44)36-34(33-28(39)17-26(38)18-31(33)47-20-21(2)45)37-27(10-15-48-37)35(40-36)25-7-6-23-8-11-42(4)12-9-24(23)16-25/h5-7,10,15-19,21-22,45H,1,8-9,11-14,20H2,2-4H3.
What are the key properties of 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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?
1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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 has a molecular weight of 669.80 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[2,4-difluoro-6-(2-hydroxypropoxy)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 is sourced from PubChem (CID 170110049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).