(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide

C17H14ClF3N6OS — CID 59422332

IUPAC(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H14ClF3N6OS/c18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21/h1-5,12H,6-8H2,(H,23,24)(H,25,28)/t12-/m0/s1
InChIKeyFDJFLWWDWARWRQ-LBPRGKRZSA-N
MW442.85 g/mol
LogP3.23
Rot. Bonds4

About (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide

(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 59422332) has the molecular formula C17H14ClF3N6OS and a molecular weight of 442.85 g/mol. Its IUPAC name is (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID59422332
Molecular FormulaC17H14ClF3N6OS
Molecular Weight442.85 g/mol
Exact Mass442.06
IUPAC Name(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H14ClF3N6OS/c18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21/h1-5,12H,6-8H2,(H,23,24)(H,25,28)/t12-/m0/s1
InChIKeyFDJFLWWDWARWRQ-LBPRGKRZSA-N
XLogP3.23
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (CID 59422332) is (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is FDJFLWWDWARWRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClF3N6OS/c18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21/h1-5,12H,6-8H2,(H,23,24)(H,25,28)/t12-/m0/s1.
What are the key properties of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 442.85 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59422332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).