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

C21H22ClF3N8O2 — CID 59422166

IUPAC(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C21H22ClF3N8O2/c1-31(2)20(35)32-5-6-33(15(10-32)19(34)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,28)(H,29,34)/t15-/m1/s1
InChIKeyMJKLNINCXNGBSK-OAHLLOKOSA-N
MW510.91 g/mol
LogP2.52
Rot. Bonds4

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

(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (PubChem CID 59422166) has the molecular formula C21H22ClF3N8O2 and a molecular weight of 510.91 g/mol. Its IUPAC name is (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
PubChem CID59422166
Molecular FormulaC21H22ClF3N8O2
Molecular Weight510.91 g/mol
Exact Mass510.15
IUPAC Name(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C21H22ClF3N8O2/c1-31(2)20(35)32-5-6-33(15(10-32)19(34)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,28)(H,29,34)/t15-/m1/s1
InChIKeyMJKLNINCXNGBSK-OAHLLOKOSA-N
XLogP2.52
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (CID 59422166) is (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The InChIKey is MJKLNINCXNGBSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClF3N8O2/c1-31(2)20(35)32-5-6-33(15(10-32)19(34)29-11-21(23,24)25)16-3-4-26-18(30-16)14-9-28-17-13(14)7-12(22)8-27-17/h3-4,7-9,15H,5-6,10-11H2,1-2H3,(H,27,28)(H,29,34)/t15-/m1/s1.
What are the key properties of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide has a molecular weight of 510.91 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 59422166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).