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

C22H24ClF3N8O2 — CID 59422117

IUPAC(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C22H24ClF3N8O2/c1-2-4-28-21(36)33-6-7-34(16(11-33)20(35)31-12-22(24,25)26)17-3-5-27-19(32-17)15-10-30-18-14(15)8-13(23)9-29-18/h3,5,8-10,16H,2,4,6-7,11-12H2,1H3,(H,28,36)(H,29,30)(H,31,35)/t16-/m1/s1
InChIKeyUHUGNRURRKVOPX-MRXNPFEDSA-N
MW524.94 g/mol
LogP2.96
Rot. Bonds6

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

(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (PubChem CID 59422117) has the molecular formula C22H24ClF3N8O2 and a molecular weight of 524.94 g/mol. Its IUPAC name is (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
PubChem CID59422117
Molecular FormulaC22H24ClF3N8O2
Molecular Weight524.94 g/mol
Exact Mass524.17
IUPAC Name(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C22H24ClF3N8O2/c1-2-4-28-21(36)33-6-7-34(16(11-33)20(35)31-12-22(24,25)26)17-3-5-27-19(32-17)15-10-30-18-14(15)8-13(23)9-29-18/h3,5,8-10,16H,2,4,6-7,11-12H2,1H3,(H,28,36)(H,29,30)(H,31,35)/t16-/m1/s1
InChIKeyUHUGNRURRKVOPX-MRXNPFEDSA-N
XLogP2.96
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.94
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-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)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The IUPAC name of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (CID 59422117) is (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is CCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The InChIKey is UHUGNRURRKVOPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClF3N8O2/c1-2-4-28-21(36)33-6-7-34(16(11-33)20(35)31-12-22(24,25)26)17-3-5-27-19(32-17)15-10-30-18-14(15)8-13(23)9-29-18/h3,5,8-10,16H,2,4,6-7,11-12H2,1H3,(H,28,36)(H,29,30)(H,31,35)/t16-/m1/s1.
What are the key properties of (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide has a molecular weight of 524.94 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N-propyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 59422117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).