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

C21H18ClF3N8O2 — CID 24885065

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESN#CCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C21H18ClF3N8O2/c22-12-7-13-14(9-29-18(13)28-8-12)19-27-4-2-16(31-19)33-6-5-32(17(34)1-3-26)10-15(33)20(35)30-11-21(23,24)25/h2,4,7-9,15H,1,5-6,10-11H2,(H,28,29)(H,30,35)/t15-/m1/s1
InChIKeyLNACGZGVKFVGPY-OAHLLOKOSA-N
MW506.88 g/mol
LogP2.28
Rot. Bonds5

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 24885065) has the molecular formula C21H18ClF3N8O2 and a molecular weight of 506.88 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID24885065
Molecular FormulaC21H18ClF3N8O2
Molecular Weight506.88 g/mol
Exact Mass506.12
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESN#CCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C21H18ClF3N8O2/c22-12-7-13-14(9-29-18(13)28-8-12)19-27-4-2-16(31-19)33-6-5-32(17(34)1-3-26)10-15(33)20(35)30-11-21(23,24)25/h2,4,7-9,15H,1,5-6,10-11H2,(H,28,29)(H,30,35)/t15-/m1/s1
InChIKeyLNACGZGVKFVGPY-OAHLLOKOSA-N
XLogP2.28
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.88
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 24885065) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is N#CCC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is LNACGZGVKFVGPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18ClF3N8O2/c22-12-7-13-14(9-29-18(13)28-8-12)19-27-4-2-16(31-19)33-6-5-32(17(34)1-3-26)10-15(33)20(35)30-11-21(23,24)25/h2,4,7-9,15H,1,5-6,10-11H2,(H,28,29)(H,30,35)/t15-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 506.88 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 24885065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).