N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide

C27H29F3N6O3S2 — CID 166490952

IUPACN-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide
SMILESCCn1cc(-c2cc(NS(C)(=O)=O)ccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C27H29F3N6O3S2/c1-5-36-15-23(26(32-36)27(28,29)30)20-11-17(33-41(4,38)39)8-9-19(20)22-14-35(25(37)7-6-10-34(2)3)16-24-21(22)12-18(13-31)40-24/h6-9,11-12,15,22,33H,5,10,14,16H2,1-4H3/b7-6+
InChIKeyNRYZICILQPJIGW-VOTSOKGWSA-N
MW606.70 g/mol
LogP4.49
Rot. Bonds8

About N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide

N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide (PubChem CID 166490952) has the molecular formula C27H29F3N6O3S2 and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide
PubChem CID166490952
Molecular FormulaC27H29F3N6O3S2
Molecular Weight606.70 g/mol
Exact Mass606.17
IUPAC NameN-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide
SMILESCCn1cc(-c2cc(NS(C)(=O)=O)ccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
InChIInChI=1S/C27H29F3N6O3S2/c1-5-36-15-23(26(32-36)27(28,29)30)20-11-17(33-41(4,38)39)8-9-19(20)22-14-35(25(37)7-6-10-34(2)3)16-24-21(22)12-18(13-31)40-24/h6-9,11-12,15,22,33H,5,10,14,16H2,1-4H3/b7-6+
InChIKeyNRYZICILQPJIGW-VOTSOKGWSA-N
XLogP4.49
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675778
1-[(4R)-2-ethyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069489
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-prop-1-en-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069594
1-[(4S)-2-ethenyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069614
1-[(4S)-2-cyclopropyl-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 169069643
US20240360148, Example 232
CID 166490869
US20240360148, Example 10
CID 166490870
US20240360148, Example 51
CID 166490881
US20240360148, Example 78
CID 166490884
US20240360148, Example 242
CID 166490885
US20240360148, Example 76
CID 166490888
US20240360148, Example 238
CID 166490891

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide (CID 166490952) is N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide is CCn1cc(-c2cc(NS(C)(=O)=O)ccc2C2CN(C(=O)/C=C/CN(C)C)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.
What is the InChIKey of N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide?
The InChIKey is NRYZICILQPJIGW-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H29F3N6O3S2/c1-5-36-15-23(26(32-36)27(28,29)30)20-11-17(33-41(4,38)39)8-9-19(20)22-14-35(25(37)7-6-10-34(2)3)16-24-21(22)12-18(13-31)40-24/h6-9,11-12,15,22,33H,5,10,14,16H2,1-4H3/b7-6+.
What are the key properties of N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide?
N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide has a molecular weight of 606.70 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-cyano-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 166490952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).