1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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

C35H31F2N5O3S — CID 176702050

IUPAC1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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(-c4ccc5c(ccn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C35H31F2N5O3S/c1-5-30(43)41-11-12-42-28(20(41)2)19-26(39-42)34-32(31-25(37)17-23(36)18-29(31)45-14-13-44-4)35-24(9-15-46-35)33(38-34)22-6-7-27-21(16-22)8-10-40(27)3/h5-10,15-20H,1,11-14H2,2-4H3/t20-/m1/s1
InChIKeyDDMLBMRHYSBOHV-HXUWFJFHSA-N
MW639.73 g/mol
LogP7.38
Rot. Bonds8

About 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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-(1-methylindol-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 176702050) has the molecular formula C35H31F2N5O3S and a molecular weight of 639.73 g/mol. Its IUPAC name is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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-(1-methylindol-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 CID176702050
Molecular FormulaC35H31F2N5O3S
Molecular Weight639.73 g/mol
Exact Mass639.21
IUPAC Name1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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(-c4ccc5c(ccn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C35H31F2N5O3S/c1-5-30(43)41-11-12-42-28(20(41)2)19-26(39-42)34-32(31-25(37)17-23(36)18-29(31)45-14-13-44-4)35-24(9-15-46-35)33(38-34)22-6-7-27-21(16-22)8-10-40(27)3/h5-10,15-20H,1,11-14H2,2-4H3/t20-/m1/s1
InChIKeyDDMLBMRHYSBOHV-HXUWFJFHSA-N
XLogP7.38
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1-methylindol-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-(1-methylindol-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 176702050) is 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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-(1-methylindol-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-(1-methylindol-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(-c4ccc5c(ccn5C)c4)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-(1-methylindol-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 DDMLBMRHYSBOHV-HXUWFJFHSA-N. The full InChI is InChI=1S/C35H31F2N5O3S/c1-5-30(43)41-11-12-42-28(20(41)2)19-26(39-42)34-32(31-25(37)17-23(36)18-29(31)45-14-13-44-4)35-24(9-15-46-35)33(38-34)22-6-7-27-21(16-22)8-10-40(27)3/h5-10,15-20H,1,11-14H2,2-4H3/t20-/m1/s1.
What are the key properties of 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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-(1-methylindol-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 639.73 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindol-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 176702050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).