(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C20H19ClF3N7O2 — CID 54579563

IUPAC(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(c2cncc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N7O2/c1-11(32)30-2-3-31(16(9-30)19(33)28-10-20(22,23)24)17-8-25-7-15(29-17)14-6-27-18-13(14)4-12(21)5-26-18/h4-8,16H,2-3,9-10H2,1H3,(H,26,27)(H,28,33)/t16-/m1/s1
InChIKeyHYAPKQOVPOBHRD-MRXNPFEDSA-N
MW481.87 g/mol
LogP2.39
Rot. Bonds4

About (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 54579563) has the molecular formula C20H19ClF3N7O2 and a molecular weight of 481.87 g/mol. Its IUPAC name is (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID54579563
Molecular FormulaC20H19ClF3N7O2
Molecular Weight481.87 g/mol
Exact Mass481.12
IUPAC Name(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(c2cncc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N7O2/c1-11(32)30-2-3-31(16(9-30)19(33)28-10-20(22,23)24)17-8-25-7-15(29-17)14-6-27-18-13(14)4-12(21)5-26-18/h4-8,16H,2-3,9-10H2,1H3,(H,26,27)(H,28,33)/t16-/m1/s1
InChIKeyHYAPKQOVPOBHRD-MRXNPFEDSA-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-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71252889
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422223
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422315
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
CID 158086245
propyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422340
prop-2-enyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 24885887
butyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422124
3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59422160
(E)-3-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 54576261
(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 71253229
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422116
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422212

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 54579563) is (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(=O)N1CCN(c2cncc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is HYAPKQOVPOBHRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19ClF3N7O2/c1-11(32)30-2-3-31(16(9-30)19(33)28-10-20(22,23)24)17-8-25-7-15(29-17)14-6-27-18-13(14)4-12(21)5-26-18/h4-8,16H,2-3,9-10H2,1H3,(H,26,27)(H,28,33)/t16-/m1/s1.
What are the key properties of (2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-4-acetyl-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-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-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 54579563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).