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

C21H23F3N8O2 — CID 59422249

IUPAC(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C21H23F3N8O2/c1-30(2)20(34)31-8-9-32(15(11-31)19(33)28-12-21(22,23)24)16-5-7-26-18(29-16)14-10-27-17-13(14)4-3-6-25-17/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,25,27)(H,28,33)/t15-/m1/s1
InChIKeyCVDGCTANVCCWCK-OAHLLOKOSA-N
MW476.46 g/mol
LogP1.87
Rot. Bonds4

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

(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (PubChem CID 59422249) has the molecular formula C21H23F3N8O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
PubChem CID59422249
Molecular FormulaC21H23F3N8O2
Molecular Weight476.46 g/mol
Exact Mass476.19
IUPAC Name(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C21H23F3N8O2/c1-30(2)20(34)31-8-9-32(15(11-31)19(33)28-12-21(22,23)24)16-5-7-26-18(29-16)14-10-27-17-13(14)4-3-6-25-17/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,25,27)(H,28,33)/t15-/m1/s1
InChIKeyCVDGCTANVCCWCK-OAHLLOKOSA-N
XLogP1.87
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-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)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (CID 59422249) is (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The InChIKey is CVDGCTANVCCWCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F3N8O2/c1-30(2)20(34)31-8-9-32(15(11-31)19(33)28-12-21(22,23)24)16-5-7-26-18(29-16)14-10-27-17-13(14)4-3-6-25-17/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,25,27)(H,28,33)/t15-/m1/s1.
What are the key properties of (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide has a molecular weight of 476.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 59422249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).