N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide

C24H22ClF3N4O2S — CID 169069647

About N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide

N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide (PubChem CID 169069647) has the molecular formula C24H22ClF3N4O2S and a molecular weight of 522.98 g/mol. Its IUPAC name is N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
• PubChem CID: 169069647
• Molecular Formula: C24H22ClF3N4O2S
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CCNC(C)=O)nc2C(F)(F)F)C1
• InChI: InChI=1S/C24H22ClF3N4O2S/c1-3-22(34)31-11-18(17-10-21(25)35-20(17)13-31)15-6-4-5-7-16(15)19-12-32(9-8-29-14(2)33)30-23(19)24(26,27)28/h3-7,10,12,18H,1,8-9,11,13H2,2H3,(H,29,33)/t18-/m0/s1
• InChIKey: FHMDKDFLFCLGGP-SFHVURJKSA-N
• XLogP: 5.08
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide (CID 169069647) is N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide is C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(CCNC(C)=O)nc2C(F)(F)F)C1.

What is the InChIKey of N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?

The InChIKey is FHMDKDFLFCLGGP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2S/c1-3-22(34)31-11-18(17-10-21(25)35-20(17)13-31)15-6-4-5-7-16(15)19-12-32(9-8-29-14(2)33)30-23(19)24(26,27)28/h3-7,10,12,18H,1,8-9,11,13H2,2H3,(H,29,33)/t18-/m0/s1.

What are the key properties of N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?

N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide has a molecular weight of 522.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[(4S)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 169069647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).