(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide

C20H15ClF5N5O2 — CID 168966802

IUPAC(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ccn(C)c2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C20H15ClF5N5O2/c1-29-6-5-9-10(20(24,25)26)7-14(28-17(9)29)31-13(8-27-19(31)33)18(32)30(2)12-4-3-11(22)15(21)16(12)23/h3-7,13H,8H2,1-2H3,(H,27,33)/t13-/m0/s1
InChIKeyYIXYWLDLGZFNKX-ZDUSSCGKSA-N
MW487.82 g/mol
LogP4.08
Rot. Bonds3

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 168966802) has the molecular formula C20H15ClF5N5O2 and a molecular weight of 487.82 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide
PubChem CID168966802
Molecular FormulaC20H15ClF5N5O2
Molecular Weight487.82 g/mol
Exact Mass487.08
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ccn(C)c2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C20H15ClF5N5O2/c1-29-6-5-9-10(20(24,25)26)7-14(28-17(9)29)31-13(8-27-19(31)33)18(32)30(2)12-4-3-11(22)15(21)16(12)23/h3-7,13H,8H2,1-2H3,(H,27,33)/t13-/m0/s1
InChIKeyYIXYWLDLGZFNKX-ZDUSSCGKSA-N
XLogP4.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide (CID 168966802) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ccn(C)c2n1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is YIXYWLDLGZFNKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H15ClF5N5O2/c1-29-6-5-9-10(20(24,25)26)7-14(28-17(9)29)31-13(8-27-19(31)33)18(32)30(2)12-4-3-11(22)15(21)16(12)23/h3-7,13H,8H2,1-2H3,(H,27,33)/t13-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 487.82 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 168966802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).