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

C17H13ClF4N6OS — CID 59422215

IUPAC(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C17H13ClF4N6OS/c18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22/h1-4,12H,5-7H2,(H,23,24)(H,26,29)/t12-/m0/s1
InChIKeyDGZPDUHHOXWZFH-LBPRGKRZSA-N
MW460.84 g/mol
LogP3.37
Rot. Bonds4

About (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 59422215) has the molecular formula C17H13ClF4N6OS and a molecular weight of 460.84 g/mol. Its IUPAC name is (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID59422215
Molecular FormulaC17H13ClF4N6OS
Molecular Weight460.84 g/mol
Exact Mass460.05
IUPAC Name(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C17H13ClF4N6OS/c18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22/h1-4,12H,5-7H2,(H,23,24)(H,26,29)/t12-/m0/s1
InChIKeyDGZPDUHHOXWZFH-LBPRGKRZSA-N
XLogP3.37
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (CID 59422215) is (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CSCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is DGZPDUHHOXWZFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13ClF4N6OS/c18-8-1-9-10(3-24-13(9)23-2-8)14-25-4-11(19)15(27-14)28-7-30-5-12(28)16(29)26-6-17(20,21)22/h1-4,12H,5-7H2,(H,23,24)(H,26,29)/t12-/m0/s1.
What are the key properties of (4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-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)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 460.84 g/mol, XLogP of 3.37, 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)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 59422215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).