(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C23H28F3N7O2 — CID 71141743

IUPAC(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)=CC(=O)N1CCN(c2ccnc(C3=CNC4NC=CCC34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H28F3N7O2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20/h3,5-7,10-11,15,17,20,27,29H,4,8-9,12-13H2,1-2H3,(H,30,35)/t15?,17-,20?/m1/s1
InChIKeyITGQOOBNOKDZSD-RYZJOYRSSA-N
MW491.52 g/mol
LogP1.53
Rot. Bonds5

About (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 71141743) has the molecular formula C23H28F3N7O2 and a molecular weight of 491.52 g/mol. Its IUPAC name is (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID71141743
Molecular FormulaC23H28F3N7O2
Molecular Weight491.52 g/mol
Exact Mass491.23
IUPAC Name(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)=CC(=O)N1CCN(c2ccnc(C3=CNC4NC=CCC34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C23H28F3N7O2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20/h3,5-7,10-11,15,17,20,27,29H,4,8-9,12-13H2,1-2H3,(H,30,35)/t15?,17-,20?/m1/s1
InChIKeyITGQOOBNOKDZSD-RYZJOYRSSA-N
XLogP1.53
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-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-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 71141743) is (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)=CC(=O)N1CCN(c2ccnc(C3=CNC4NC=CCC34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is ITGQOOBNOKDZSD-RYZJOYRSSA-N. The full InChI is InChI=1S/C23H28F3N7O2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20/h3,5-7,10-11,15,17,20,27,29H,4,8-9,12-13H2,1-2H3,(H,30,35)/t15?,17-,20?/m1/s1.
What are the key properties of (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 71141743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).