2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

C29H26ClF2N5O2S2 — CID 90942012

IUPAC2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESC=C(Cl)C=CC(=CC)c1nc(CSc2nc(N(C)CC(F)F)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)cs1
InChIInChI=1S/C29H26ClF2N5O2S2/c1-4-19(6-5-18(2)30)28-35-21(16-40-28)17-41-29-24(14-34)26(20-7-9-22(10-8-20)39-12-11-38)23(13-33)27(36-29)37(3)15-25(31)32/h4-10,16,25,38H,2,11-12,15,17H2,1,3H3
InChIKeyDUNGINFAHODCMQ-UHFFFAOYSA-N
MW614.14 g/mol
LogP7.03
Rot. Bonds13

About 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 90942012) has the molecular formula C29H26ClF2N5O2S2 and a molecular weight of 614.14 g/mol. Its IUPAC name is 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID90942012
Molecular FormulaC29H26ClF2N5O2S2
Molecular Weight614.14 g/mol
Exact Mass613.12
IUPAC Name2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESC=C(Cl)C=CC(=CC)c1nc(CSc2nc(N(C)CC(F)F)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)cs1
InChIInChI=1S/C29H26ClF2N5O2S2/c1-4-19(6-5-18(2)30)28-35-21(16-40-28)17-41-29-24(14-34)26(20-7-9-22(10-8-20)39-12-11-38)23(13-33)27(36-29)37(3)15-25(31)32/h4-10,16,25,38H,2,11-12,15,17H2,1,3H3
InChIKeyDUNGINFAHODCMQ-UHFFFAOYSA-N
XLogP7.03
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.14
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 90942012) is 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is C=C(Cl)C=CC(=CC)c1nc(CSc2nc(N(C)CC(F)F)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)cs1.
What is the InChIKey of 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is DUNGINFAHODCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O2S2/c1-4-19(6-5-18(2)30)28-35-21(16-40-28)17-41-29-24(14-34)26(20-7-9-22(10-8-20)39-12-11-38)23(13-33)27(36-29)37(3)15-25(31)32/h4-10,16,25,38H,2,11-12,15,17H2,1,3H3.
What are the key properties of 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 614.14 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chlorohepta-2,4,6-trien-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 90942012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).