1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C25H16ClF5N4OS — CID 156810395

IUPAC1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(-c3c(F)cncc3F)nc2C(F)(F)F)C1
InChIInChI=1S/C25H16ClF5N4OS/c1-2-22(36)34-10-16(15-7-21(26)37-20(15)12-34)13-5-3-4-6-14(13)17-11-35(33-24(17)25(29,30)31)23-18(27)8-32-9-19(23)28/h2-9,11,16H,1,10,12H2/t16-/m0/s1
InChIKeyMBEQNOAGQIHGMQ-INIZCTEOSA-N
MW550.94 g/mol
LogP6.61
Rot. Bonds4

About 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810395) has the molecular formula C25H16ClF5N4OS and a molecular weight of 550.94 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID156810395
Molecular FormulaC25H16ClF5N4OS
Molecular Weight550.94 g/mol
Exact Mass550.07
IUPAC Name1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(-c3c(F)cncc3F)nc2C(F)(F)F)C1
InChIInChI=1S/C25H16ClF5N4OS/c1-2-22(36)34-10-16(15-7-21(26)37-20(15)12-34)13-5-3-4-6-14(13)17-11-35(33-24(17)25(29,30)31)23-18(27)8-32-9-19(23)28/h2-9,11,16H,1,10,12H2/t16-/m0/s1
InChIKeyMBEQNOAGQIHGMQ-INIZCTEOSA-N
XLogP6.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810395) is 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(-c3c(F)cncc3F)nc2C(F)(F)F)C1.
What is the InChIKey of 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is MBEQNOAGQIHGMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H16ClF5N4OS/c1-2-22(36)34-10-16(15-7-21(26)37-20(15)12-34)13-5-3-4-6-14(13)17-11-35(33-24(17)25(29,30)31)23-18(27)8-32-9-19(23)28/h2-9,11,16H,1,10,12H2/t16-/m0/s1.
What are the key properties of 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 550.94 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-chloro-4-[2-[1-(3,5-difluoro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).