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

C22H25F3N8O2 — CID 59422336

IUPAC(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C22H25F3N8O2/c1-2-6-28-21(35)32-9-10-33(16(12-32)20(34)30-13-22(23,24)25)17-5-8-27-19(31-17)15-11-29-18-14(15)4-3-7-26-18/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,26,29)(H,28,35)(H,30,34)/t16-/m1/s1
InChIKeyUOWARLVYGSWYCZ-MRXNPFEDSA-N
MW490.49 g/mol
LogP2.31
Rot. Bonds6

About (3R)-1-N-propyl-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-propyl-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 59422336) has the molecular formula C22H25F3N8O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is (3R)-1-N-propyl-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-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
PubChem CID59422336
Molecular FormulaC22H25F3N8O2
Molecular Weight490.49 g/mol
Exact Mass490.21
IUPAC Name(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C22H25F3N8O2/c1-2-6-28-21(35)32-9-10-33(16(12-32)20(34)30-13-22(23,24)25)17-5-8-27-19(31-17)15-11-29-18-14(15)4-3-7-26-18/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,26,29)(H,28,35)(H,30,34)/t16-/m1/s1
InChIKeyUOWARLVYGSWYCZ-MRXNPFEDSA-N
XLogP2.31
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-1-N-propyl-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-propyl-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-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (CID 59422336) is (3R)-1-N-propyl-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-propyl-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-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is CCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3R)-1-N-propyl-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 UOWARLVYGSWYCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25F3N8O2/c1-2-6-28-21(35)32-9-10-33(16(12-32)20(34)30-13-22(23,24)25)17-5-8-27-19(31-17)15-11-29-18-14(15)4-3-7-26-18/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,26,29)(H,28,35)(H,30,34)/t16-/m1/s1.
What are the key properties of (3R)-1-N-propyl-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-propyl-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 490.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-propyl-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 59422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).