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

C23H26F3N7O2 — CID 59422302

IUPAC(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H26F3N7O2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20/h3-7,11,14,17H,8-10,12-13H2,1-2H3,(H,27,29)(H,30,35)/t17-/m1/s1
InChIKeyQTFKRCXGYZTOQS-QGZVFWFLSA-N
MW489.50 g/mol
LogP2.76
Rot. Bonds6

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

(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59422302) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is (2R)-4-(3-methylbutanoyl)-1-[2-(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-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59422302
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H26F3N7O2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20/h3-7,11,14,17H,8-10,12-13H2,1-2H3,(H,27,29)(H,30,35)/t17-/m1/s1
InChIKeyQTFKRCXGYZTOQS-QGZVFWFLSA-N
XLogP2.76
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(3-methylbutanoyl)-1-[2-(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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Related Compounds

CID 59422203
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CID 145925685
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CID 156596354
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CID 156596356
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CID 59292007
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CID 135962854

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-methylbutanoyl)-1-[2-(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-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59422302) is (2R)-4-(3-methylbutanoyl)-1-[2-(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-(3-methylbutanoyl)-1-[2-(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-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is QTFKRCXGYZTOQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20/h3-7,11,14,17H,8-10,12-13H2,1-2H3,(H,27,29)(H,30,35)/t17-/m1/s1.
What are the key properties of (2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59422302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).