1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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

C32H31F2N7O3S — CID 169134140

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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(N4Cc5cn(C)nc5C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C32H31F2N7O3S/c1-5-27(42)40-7-8-41-25(18(40)2)14-23(37-41)30-29(28-22(34)12-20(33)13-26(28)44-10-9-43-4)31-21(6-11-45-31)32(35-30)39-16-19-15-38(3)36-24(19)17-39/h5-6,11-15,18H,1,7-10,16-17H2,2-4H3/t18-/m1/s1
InChIKeyOHKHYVXHGJRWBM-GOSISDBHSA-N
MW631.71 g/mol
LogP5.47
Rot. Bonds8

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 169134140) has the molecular formula C32H31F2N7O3S and a molecular weight of 631.71 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 CID169134140
Molecular FormulaC32H31F2N7O3S
Molecular Weight631.71 g/mol
Exact Mass631.22
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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(N4Cc5cn(C)nc5C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C32H31F2N7O3S/c1-5-27(42)40-7-8-41-25(18(40)2)14-23(37-41)30-29(28-22(34)12-20(33)13-26(28)44-10-9-43-4)31-21(6-11-45-31)32(35-30)39-16-19-15-38(3)36-24(19)17-39/h5-6,11-15,18H,1,7-10,16-17H2,2-4H3/t18-/m1/s1
InChIKeyOHKHYVXHGJRWBM-GOSISDBHSA-N
XLogP5.47
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 169134140) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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(N4Cc5cn(C)nc5C4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 OHKHYVXHGJRWBM-GOSISDBHSA-N. The full InChI is InChI=1S/C32H31F2N7O3S/c1-5-27(42)40-7-8-41-25(18(40)2)14-23(37-41)30-29(28-22(34)12-20(33)13-26(28)44-10-9-43-4)31-21(6-11-45-31)32(35-30)39-16-19-15-38(3)36-24(19)17-39/h5-6,11-15,18H,1,7-10,16-17H2,2-4H3/t18-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 631.71 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 169134140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).