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

C17H14ClF3N6O — CID 24884843

IUPAC(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H14ClF3N6O/c18-9-5-10-11(7-24-14(10)23-6-9)15-22-3-1-13(26-15)27-4-2-12(27)16(28)25-8-17(19,20)21/h1,3,5-7,12H,2,4,8H2,(H,23,24)(H,25,28)/t12-/m0/s1
InChIKeyYZIFBUIQAAYKAH-LBPRGKRZSA-N
MW410.79 g/mol
LogP2.93
Rot. Bonds4

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

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide (PubChem CID 24884843) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide
PubChem CID24884843
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H14ClF3N6O/c18-9-5-10-11(7-24-14(10)23-6-9)15-22-3-1-13(26-15)27-4-2-12(27)16(28)25-8-17(19,20)21/h1,3,5-7,12H,2,4,8H2,(H,23,24)(H,25,28)/t12-/m0/s1
InChIKeyYZIFBUIQAAYKAH-LBPRGKRZSA-N
XLogP2.93
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide (CID 24884843) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide?
The InChIKey is YZIFBUIQAAYKAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c18-9-5-10-11(7-24-14(10)23-6-9)15-22-3-1-13(26-15)27-4-2-12(27)16(28)25-8-17(19,20)21/h1,3,5-7,12H,2,4,8H2,(H,23,24)(H,25,28)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide?
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide has a molecular weight of 410.79 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide is sourced from PubChem (CID 24884843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).