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

C17H15F3N6OS — CID 59422386

IUPAC(4S)-3-[2-(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]c3ncccc23)n1
InChIInChI=1S/C17H15F3N6OS/c18-17(19,20)8-24-16(27)12-7-28-9-26(12)13-3-5-22-15(25-13)11-6-23-14-10(11)2-1-4-21-14/h1-6,12H,7-9H2,(H,21,23)(H,24,27)/t12-/m1/s1
InChIKeyPGHMUTCFECJKIO-GFCCVEGCSA-N
MW408.41 g/mol
LogP2.58
Rot. Bonds4

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

(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 59422386) has the molecular formula C17H15F3N6OS and a molecular weight of 408.41 g/mol. Its IUPAC name is (4S)-3-[2-(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(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID59422386
Molecular FormulaC17H15F3N6OS
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC Name(4S)-3-[2-(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]c3ncccc23)n1
InChIInChI=1S/C17H15F3N6OS/c18-17(19,20)8-24-16(27)12-7-28-9-26(12)13-3-5-22-15(25-13)11-6-23-14-10(11)2-1-4-21-14/h1-6,12H,7-9H2,(H,21,23)(H,24,27)/t12-/m1/s1
InChIKeyPGHMUTCFECJKIO-GFCCVEGCSA-N
XLogP2.58
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[2-(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 (4S)-3-[2-(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 (4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (CID 59422386) is (4S)-3-[2-(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 (4S)-3-[2-(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 (4S)-3-[2-(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]c3ncccc23)n1.
What is the InChIKey of (4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is PGHMUTCFECJKIO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F3N6OS/c18-17(19,20)8-24-16(27)12-7-28-9-26(12)13-3-5-22-15(25-13)11-6-23-14-10(11)2-1-4-21-14/h1-6,12H,7-9H2,(H,21,23)(H,24,27)/t12-/m1/s1.
What are the key properties of (4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
(4S)-3-[2-(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 408.41 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(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 59422386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).