(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide

C21H15ClF5N5O3S — CID 168966809

IUPAC(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide
SMILESCN(C=O)c1cc2c(C(F)(F)F)cc(N3C(=O)NC[C@H]3C(=O)N(C)c3ccc(F)c(Cl)c3F)nc2s1
InChIInChI=1S/C21H15ClF5N5O3S/c1-30(8-33)15-5-9-10(21(25,26)27)6-14(29-18(9)36-15)32-13(7-28-20(32)35)19(34)31(2)12-4-3-11(23)16(22)17(12)24/h3-6,8,13H,7H2,1-2H3,(H,28,35)/t13-/m0/s1
InChIKeyGQGYXVYVXRJVLM-ZDUSSCGKSA-N
MW547.89 g/mol
LogP4.40
Rot. Bonds5

About (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide (PubChem CID 168966809) has the molecular formula C21H15ClF5N5O3S and a molecular weight of 547.89 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide
PubChem CID168966809
Molecular FormulaC21H15ClF5N5O3S
Molecular Weight547.89 g/mol
Exact Mass547.05
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide
SMILESCN(C=O)c1cc2c(C(F)(F)F)cc(N3C(=O)NC[C@H]3C(=O)N(C)c3ccc(F)c(Cl)c3F)nc2s1
InChIInChI=1S/C21H15ClF5N5O3S/c1-30(8-33)15-5-9-10(21(25,26)27)6-14(29-18(9)36-15)32-13(7-28-20(32)35)19(34)31(2)12-4-3-11(23)16(22)17(12)24/h3-6,8,13H,7H2,1-2H3,(H,28,35)/t13-/m0/s1
InChIKeyGQGYXVYVXRJVLM-ZDUSSCGKSA-N
XLogP4.40
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide (CID 168966809) is (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide is CN(C=O)c1cc2c(C(F)(F)F)cc(N3C(=O)NC[C@H]3C(=O)N(C)c3ccc(F)c(Cl)c3F)nc2s1.
What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?
The InChIKey is GQGYXVYVXRJVLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H15ClF5N5O3S/c1-30(8-33)15-5-9-10(21(25,26)27)6-14(29-18(9)36-15)32-13(7-28-20(32)35)19(34)31(2)12-4-3-11(23)16(22)17(12)24/h3-6,8,13H,7H2,1-2H3,(H,28,35)/t13-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?
(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide has a molecular weight of 547.89 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 168966809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).