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

C20H19ClF3N7O2 — CID 24886132

IUPAC(2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N7O2/c1-11(32)30-4-5-31(15(9-30)19(33)28-10-20(22,23)24)16-2-3-25-18(29-16)14-8-27-17-13(14)6-12(21)7-26-17/h2-3,6-8,15H,4-5,9-10H2,1H3,(H,26,27)(H,28,33)/t15-/m1/s1
InChIKeyWBOWNZHYEAKHTM-OAHLLOKOSA-N
MW481.87 g/mol
LogP2.39
Rot. Bonds4

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

(2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 24886132) has the molecular formula C20H19ClF3N7O2 and a molecular weight of 481.87 g/mol. Its IUPAC name is (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID24886132
Molecular FormulaC20H19ClF3N7O2
Molecular Weight481.87 g/mol
Exact Mass481.12
IUPAC Name(2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N7O2/c1-11(32)30-4-5-31(15(9-30)19(33)28-10-20(22,23)24)16-2-3-25-18(29-16)14-8-27-17-13(14)6-12(21)7-26-17/h2-3,6-8,15H,4-5,9-10H2,1H3,(H,26,27)(H,28,33)/t15-/m1/s1
InChIKeyWBOWNZHYEAKHTM-OAHLLOKOSA-N
XLogP2.39
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.87
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 24886132) is (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is WBOWNZHYEAKHTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19ClF3N7O2/c1-11(32)30-4-5-31(15(9-30)19(33)28-10-20(22,23)24)16-2-3-25-18(29-16)14-8-27-17-13(14)6-12(21)7-26-17/h2-3,6-8,15H,4-5,9-10H2,1H3,(H,26,27)(H,28,33)/t15-/m1/s1.
What are the key properties of (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 481.87 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 24886132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).