6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide

C28H36F2N6O3 — CID 175942557

IUPAC6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
SMILES[2H]N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)C[C@@H]1C(C)(C)C
InChIInChI=1S/C28H36F2N6O3/c1-27(2,3)24-17-35(11-9-33-24)10-4-12-39-20-5-6-23-22(13-20)21(7-8-32-23)26(38)34-16-25(37)36-18-28(29,30)14-19(36)15-31/h5-8,13,19,24,33H,4,9-12,14,16-18H2,1-3H3,(H,34,38)/t19?,24-/m1/s1/i/hD
InChIKeyDKZIIPOYZGQISY-VVESOERHSA-N
MW543.64 g/mol
LogP2.81
Rot. Bonds8

About 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide

6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 175942557) has the molecular formula C28H36F2N6O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
PubChem CID175942557
Molecular FormulaC28H36F2N6O3
Molecular Weight543.64 g/mol
Exact Mass543.29
IUPAC Name6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
SMILES[2H]N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)C[C@@H]1C(C)(C)C
InChIInChI=1S/C28H36F2N6O3/c1-27(2,3)24-17-35(11-9-33-24)10-4-12-39-20-5-6-23-22(13-20)21(7-8-32-23)26(38)34-16-25(37)36-18-28(29,30)14-19(36)15-31/h5-8,13,19,24,33H,4,9-12,14,16-18H2,1-3H3,(H,34,38)/t19?,24-/m1/s1/i/hD
InChIKeyDKZIIPOYZGQISY-VVESOERHSA-N
XLogP2.81
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide (CID 175942557) is 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide is [2H]N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC4C#N)c3c2)C[C@@H]1C(C)(C)C.
What is the InChIKey of 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is DKZIIPOYZGQISY-VVESOERHSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-27(2,3)24-17-35(11-9-33-24)10-4-12-39-20-5-6-23-22(13-20)21(7-8-32-23)26(38)34-16-25(37)36-18-28(29,30)14-19(36)15-31/h5-8,13,19,24,33H,4,9-12,14,16-18H2,1-3H3,(H,34,38)/t19?,24-/m1/s1/i/hD.
What are the key properties of 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide?
6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3S)-3-tert-butyl-4-deuteriopiperazin-1-yl]propoxy]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 175942557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).