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

C24H28F3N7O2 — CID 59422109

IUPAC(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C24H28F3N7O2/c1-23(2,3)11-19(35)33-9-10-34(17(13-33)22(36)31-14-24(25,26)27)18-6-8-29-21(32-18)16-12-30-20-15(16)5-4-7-28-20/h4-8,12,17H,9-11,13-14H2,1-3H3,(H,28,30)(H,31,36)/t17-/m1/s1
InChIKeyMDZOVQCATUVLQA-QGZVFWFLSA-N
MW503.53 g/mol
LogP3.15
Rot. Bonds5

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

(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59422109) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is (2R)-4-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59422109
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C24H28F3N7O2/c1-23(2,3)11-19(35)33-9-10-34(17(13-33)22(36)31-14-24(25,26)27)18-6-8-29-21(32-18)16-12-30-20-15(16)5-4-7-28-20/h4-8,12,17H,9-11,13-14H2,1-3H3,(H,28,30)(H,31,36)/t17-/m1/s1
InChIKeyMDZOVQCATUVLQA-QGZVFWFLSA-N
XLogP3.15
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59422109) is (2R)-4-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-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-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(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-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is MDZOVQCATUVLQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-23(2,3)11-19(35)33-9-10-34(17(13-33)22(36)31-14-24(25,26)27)18-6-8-29-21(32-18)16-12-30-20-15(16)5-4-7-28-20/h4-8,12,17H,9-11,13-14H2,1-3H3,(H,28,30)(H,31,36)/t17-/m1/s1.
What are the key properties of (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-4-(3,3-dimethylbutanoyl)-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 503.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,3-dimethylbutanoyl)-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 59422109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).